(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride

C142H157Cl7F3N7O8 — CID 159016800

IUPAC(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride
SMILESC=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C(F)(F)F)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)C(=Cc1ccco1)c1ccccc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C21H20F3NO.3C21H23NO.2C20H21NO.C18H19NO2.7ClH/c1-15(14-25(2)3)20(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)21(22,23)24;3*1-16-10-12-18(13-11-16)14-20(19-8-6-5-7-9-19)21(23)17(2)15-22(3)4;2*1-16(15-21(2)3)20(22)19(18-12-8-5-9-13-18)14-17-10-6-4-7-11-17;1-14(13-19(2)3)18(20)17(12-16-10-7-11-21-16)15-8-5-4-6-9-15;;;;;;;/h4-13H,1,14H2,2-3H3;3*5-14H,2,15H2,1,3-4H3;2*4-14H,1,15H2,2-3H3;4-12H,1,13H2,2-3H3;7*1H/b19-13-;2*20-14+;20-14-;19-14+;19-14-;;;;;;;;
InChIKeyOERAEZVZUFPOMF-LLIMGBFCSA-N
MW2395.02 g/mol
LogP31.89
Rot. Bonds42

About (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride

(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride (PubChem CID 159016800) has the molecular formula C142H157Cl7F3N7O8 and a molecular weight of 2395.02 g/mol. Its IUPAC name is (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride.

Molecular Properties

Compound Name(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride
PubChem CID159016800
Molecular FormulaC142H157Cl7F3N7O8
Molecular Weight2395.02 g/mol
Exact Mass2389.99
IUPAC Name(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride
SMILESC=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C(F)(F)F)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)C(=Cc1ccco1)c1ccccc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl
InChIInChI=1S/C21H20F3NO.3C21H23NO.2C20H21NO.C18H19NO2.7ClH/c1-15(14-25(2)3)20(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)21(22,23)24;3*1-16-10-12-18(13-11-16)14-20(19-8-6-5-7-9-19)21(23)17(2)15-22(3)4;2*1-16(15-21(2)3)20(22)19(18-12-8-5-9-13-18)14-17-10-6-4-7-11-17;1-14(13-19(2)3)18(20)17(12-16-10-7-11-21-16)15-8-5-4-6-9-15;;;;;;;/h4-13H,1,14H2,2-3H3;3*5-14H,2,15H2,1,3-4H3;2*4-14H,1,15H2,2-3H3;4-12H,1,13H2,2-3H3;7*1H/b19-13-;2*20-14+;20-14-;19-14+;19-14-;;;;;;;;
InChIKeyOERAEZVZUFPOMF-LLIMGBFCSA-N
XLogP31.89
TPSA155.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds42
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002395.02
LogP ≤ 531.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride?
The IUPAC name of (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride (CID 159016800) is (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride.
What is the SMILES notation for (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride?
The canonical SMILES for (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride is C=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C/c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C(F)(F)F)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccc(C)cc1)c1ccccc1.C=C(CN(C)C)C(=O)/C(=C\c1ccccc1)c1ccccc1.C=C(CN(C)C)C(=O)C(=Cc1ccco1)c1ccccc1.Cl.Cl.Cl.Cl.Cl.Cl.Cl.
What is the InChIKey of (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride?
The InChIKey is OERAEZVZUFPOMF-LLIMGBFCSA-N. The full InChI is InChI=1S/C21H20F3NO.3C21H23NO.2C20H21NO.C18H19NO2.7ClH/c1-15(14-25(2)3)20(26)19(17-7-5-4-6-8-17)13-16-9-11-18(12-10-16)21(22,23)24;3*1-16-10-12-18(13-11-16)14-20(19-8-6-5-7-9-19)21(23)17(2)15-22(3)4;2*1-16(15-21(2)3)20(22)19(18-12-8-5-9-13-18)14-17-10-6-4-7-11-17;1-14(13-19(2)3)18(20)17(12-16-10-7-11-21-16)15-8-5-4-6-9-15;;;;;;;/h4-13H,1,14H2,2-3H3;3*5-14H,2,15H2,1,3-4H3;2*4-14H,1,15H2,2-3H3;4-12H,1,13H2,2-3H3;7*1H/b19-13-;2*20-14+;20-14-;19-14+;19-14-;;;;;;;;.
What are the key properties of (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride?
(1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride has a molecular weight of 2395.02 g/mol, XLogP of 31.89, 42 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;(1E)-4-[(dimethylamino)methyl]-1,2-diphenylpenta-1,4-dien-3-one;4-[(dimethylamino)methyl]-1-(furan-2-yl)-2-phenylpenta-1,4-dien-3-one;(1Z)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one;bis((1E)-4-[(dimethylamino)methyl]-1-(4-methylphenyl)-2-phenylpenta-1,4-dien-3-one);(1Z)-4-[(dimethylamino)methyl]-2-phenyl-1-[4-(trifluoromethyl)phenyl]penta-1,4-dien-3-one;heptahydrochloride is sourced from PubChem (CID 159016800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).