(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one

C185H170F6N2O27 — CID 158045741

IUPAC(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one
SMILESC/C(C(=O)/C=C/c1ccc(O)c(CO)c1)=C(O)\C=C\c1ccc(O)c(C)c1.COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(CO)c2)ccc1C.COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(C)ccc2OC)c1.Cc1cc(/C=C/C(O)=C(\Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O.Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)c2)c1.O=C(/C=C/c1ccccc1)/C=C/c1cccnc1.O=C(/C=C/c1ccccc1)/C=C/c1ccncc1.O=C(/C=C/c1ccccc1C(F)(F)F)/C=C/c1ccccc1C(F)(F)F.O=C=O
InChIInChI=1S/C28H26O5.C22H22O5.C22H22O4.C21H22O4.C21H22O3.C19H12F6O.C19H18O.2C16H13NO.CO2/c1-19-15-21(7-11-25(19)30)9-13-27(32)24(17-20-5-3-2-4-6-20)28(33)14-10-22-8-12-26(31)23(16-22)18-29;1-14-11-16(3-7-19(14)24)4-8-20(25)15(2)21(26)9-5-17-6-10-22(27)18(12-17)13-23;1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23;1-15-5-11-20(24-3)16(13-15)6-8-18(22)9-7-17-14-19(23-2)10-12-21(17)25-4;1-15-4-6-17(12-19(15)14-22)8-10-20(23)11-9-18-7-5-16(2)21(13-18)24-3;20-18(21,22)16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)19(23,24)25;1-15-5-3-7-17(13-15)9-11-19(20)12-10-18-8-4-6-16(2)14-18;18-16(10-8-14-5-2-1-3-6-14)11-9-15-7-4-12-17-13-15;18-16(8-6-14-4-2-1-3-5-14)9-7-15-10-12-17-13-11-15;2-1-3/h2-16,29-32H,17-18H2,1H3;3-12,23-25,27H,13H2,1-2H3;5-12,23-25H,2-4,13H2,1H3;5-14H,1-4H3;4-13,22H,14H2,1-3H3;1-12H;3-14H,1-2H3;2*1-13H;/b13-9+,14-10+,27-24-;8-4+,9-5+,20-15-;17-10+,18-11+;8-6+,9-7+;10-8+,11-9+;2*11-9+,12-10+;10-8+,11-9+;8-6+,9-7+;
InChIKeyFIWSBZZUNMYNDP-YHVSKWOFSA-N
MW2967.37 g/mol
LogP38.60
Rot. Bonds46

About (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one

(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one (PubChem CID 158045741) has the molecular formula C185H170F6N2O27 and a molecular weight of 2967.37 g/mol. Its IUPAC name is (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one
PubChem CID158045741
Molecular FormulaC185H170F6N2O27
Molecular Weight2967.37 g/mol
Exact Mass2965.19
IUPAC Name(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one
SMILESC/C(C(=O)/C=C/c1ccc(O)c(CO)c1)=C(O)\C=C\c1ccc(O)c(C)c1.COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(CO)c2)ccc1C.COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(C)ccc2OC)c1.Cc1cc(/C=C/C(O)=C(\Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O.Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)c2)c1.O=C(/C=C/c1ccccc1)/C=C/c1cccnc1.O=C(/C=C/c1ccccc1)/C=C/c1ccncc1.O=C(/C=C/c1ccccc1C(F)(F)F)/C=C/c1ccccc1C(F)(F)F.O=C=O
InChIInChI=1S/C28H26O5.C22H22O5.C22H22O4.C21H22O4.C21H22O3.C19H12F6O.C19H18O.2C16H13NO.CO2/c1-19-15-21(7-11-25(19)30)9-13-27(32)24(17-20-5-3-2-4-6-20)28(33)14-10-22-8-12-26(31)23(16-22)18-29;1-14-11-16(3-7-19(14)24)4-8-20(25)15(2)21(26)9-5-17-6-10-22(27)18(12-17)13-23;1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23;1-15-5-11-20(24-3)16(13-15)6-8-18(22)9-7-17-14-19(23-2)10-12-21(17)25-4;1-15-4-6-17(12-19(15)14-22)8-10-20(23)11-9-18-7-5-16(2)21(13-18)24-3;20-18(21,22)16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)19(23,24)25;1-15-5-3-7-17(13-15)9-11-19(20)12-10-18-8-4-6-16(2)14-18;18-16(10-8-14-5-2-1-3-6-14)11-9-15-7-4-12-17-13-15;18-16(8-6-14-4-2-1-3-5-14)9-7-15-10-12-17-13-11-15;2-1-3/h2-16,29-32H,17-18H2,1H3;3-12,23-25,27H,13H2,1-2H3;5-12,23-25H,2-4,13H2,1H3;5-14H,1-4H3;4-13,22H,14H2,1-3H3;1-12H;3-14H,1-2H3;2*1-13H;/b13-9+,14-10+,27-24-;8-4+,9-5+,20-15-;17-10+,18-11+;8-6+,9-7+;10-8+,11-9+;2*11-9+,12-10+;10-8+,11-9+;8-6+,9-7+;
InChIKeyFIWSBZZUNMYNDP-YHVSKWOFSA-N
XLogP38.60
TPSA493.23 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds46
Heavy Atoms220
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002967.37
LogP ≤ 538.60
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one?
The IUPAC name of (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one (CID 158045741) is (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one.
What is the SMILES notation for (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one?
The canonical SMILES for (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one is C/C(C(=O)/C=C/c1ccc(O)c(CO)c1)=C(O)\C=C\c1ccc(O)c(C)c1.COc1cc(/C=C/C(=O)/C=C/c2ccc(C)c(CO)c2)ccc1C.COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(C)ccc2OC)c1.Cc1cc(/C=C/C(O)=C(\Cc2ccccc2)C(=O)/C=C/c2ccc(O)c(CO)c2)ccc1O.Cc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(CO)c3)C2=O)ccc1O.Cc1cccc(/C=C/C(=O)/C=C/c2cccc(C)c2)c1.O=C(/C=C/c1ccccc1)/C=C/c1cccnc1.O=C(/C=C/c1ccccc1)/C=C/c1ccncc1.O=C(/C=C/c1ccccc1C(F)(F)F)/C=C/c1ccccc1C(F)(F)F.O=C=O.
What is the InChIKey of (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one?
The InChIKey is FIWSBZZUNMYNDP-YHVSKWOFSA-N. The full InChI is InChI=1S/C28H26O5.C22H22O5.C22H22O4.C21H22O4.C21H22O3.C19H12F6O.C19H18O.2C16H13NO.CO2/c1-19-15-21(7-11-25(19)30)9-13-27(32)24(17-20-5-3-2-4-6-20)28(33)14-10-22-8-12-26(31)23(16-22)18-29;1-14-11-16(3-7-19(14)24)4-8-20(25)15(2)21(26)9-5-17-6-10-22(27)18(12-17)13-23;1-14-9-15(5-7-20(14)24)10-17-3-2-4-18(22(17)26)11-16-6-8-21(25)19(12-16)13-23;1-15-5-11-20(24-3)16(13-15)6-8-18(22)9-7-17-14-19(23-2)10-12-21(17)25-4;1-15-4-6-17(12-19(15)14-22)8-10-20(23)11-9-18-7-5-16(2)21(13-18)24-3;20-18(21,22)16-7-3-1-5-13(16)9-11-15(26)12-10-14-6-2-4-8-17(14)19(23,24)25;1-15-5-3-7-17(13-15)9-11-19(20)12-10-18-8-4-6-16(2)14-18;18-16(10-8-14-5-2-1-3-6-14)11-9-15-7-4-12-17-13-15;18-16(8-6-14-4-2-1-3-5-14)9-7-15-10-12-17-13-11-15;2-1-3/h2-16,29-32H,17-18H2,1H3;3-12,23-25,27H,13H2,1-2H3;5-12,23-25H,2-4,13H2,1H3;5-14H,1-4H3;4-13,22H,14H2,1-3H3;1-12H;3-14H,1-2H3;2*1-13H;/b13-9+,14-10+,27-24-;8-4+,9-5+,20-15-;17-10+,18-11+;8-6+,9-7+;10-8+,11-9+;2*11-9+,12-10+;10-8+,11-9+;8-6+,9-7+;.
What are the key properties of (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one?
(1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one has a molecular weight of 2967.37 g/mol, XLogP of 38.60, 46 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4Z,6E)-4-benzyl-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)hepta-1,4,6-trien-3-one;(1E,4E)-1,5-bis(3-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1,5-bis[2-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;carbon dioxide;(1E,4E)-1-(2,5-dimethoxyphenyl)-5-(2-methoxy-5-methylphenyl)penta-1,4-dien-3-one;(1E,4Z,6E)-5-hydroxy-1-[4-hydroxy-3-(hydroxymethyl)phenyl]-7-(4-hydroxy-3-methylphenyl)-4-methylhepta-1,4,6-trien-3-one;(2E,6E)-2-[[4-hydroxy-3-(hydroxymethyl)phenyl]methylidene]-6-[(4-hydroxy-3-methylphenyl)methylidene]cyclohexan-1-one;(1E,4E)-1-[3-(hydroxymethyl)-4-methylphenyl]-5-(3-methoxy-4-methylphenyl)penta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-3-ylpenta-1,4-dien-3-one;(1E,4E)-1-phenyl-5-pyridin-4-ylpenta-1,4-dien-3-one is sourced from PubChem (CID 158045741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).