7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal

C111H130Cl8N4O20 — CID 157482935

IUPAC7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESC=C(CCCC=C(c1cc(Cl)c(C)c(C(=C)OC)c1)c1cc(Cl)c(C)c(C(=C)OC)c1)OC.CC(=O)CCCC=C(c1cc(Cl)c(C)c(C(C)=O)c1)c1cc(Cl)c(C)c(C(C)=O)c1.CC1(CCCC=O)OCCO1.CON(C)C(=O)c1cc(C(=CCCCC2(C)OCCO2)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C.CON(C)C(=O)c1cc(C(=O)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C
InChIInChI=1S/C29H36Cl2N2O6.C28H32Cl2O3.C25H26Cl2O3.C21H22Cl2N2O5.C8H14O3/c1-18-23(27(34)32(4)36-6)14-20(16-25(18)30)22(10-8-9-11-29(3)38-12-13-39-29)21-15-24(19(2)26(31)17-21)28(35)33(5)37-7;1-17(31-6)11-9-10-12-24(22-13-25(20(4)32-7)18(2)27(29)15-22)23-14-26(21(5)33-8)19(3)28(30)16-23;1-14(28)8-6-7-9-21(19-10-22(17(4)29)15(2)24(26)12-19)20-11-23(18(5)30)16(3)25(27)13-20;1-11-15(20(27)24(3)29-5)7-13(9-17(11)22)19(26)14-8-16(12(2)18(23)10-14)21(28)25(4)30-6;1-8(4-2-3-5-9)10-6-7-11-8/h10,14-17H,8-9,11-13H2,1-7H3;12-16H,1,4-5,9-11H2,2-3,6-8H3;9-13H,6-8H2,1-5H3;7-10H,1-6H3;5H,2-4,6-7H2,1H3
InChIKeyBWJGALWPRAXTHW-UHFFFAOYSA-N
MW2123.89 g/mol
LogP27.28
Rot. Bonds39

About 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal

7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal (PubChem CID 157482935) has the molecular formula C111H130Cl8N4O20 and a molecular weight of 2123.89 g/mol. Its IUPAC name is 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal.

Molecular Properties

Compound Name7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal
PubChem CID157482935
Molecular FormulaC111H130Cl8N4O20
Molecular Weight2123.89 g/mol
Exact Mass2118.68
IUPAC Name7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal
SMILESC=C(CCCC=C(c1cc(Cl)c(C)c(C(=C)OC)c1)c1cc(Cl)c(C)c(C(=C)OC)c1)OC.CC(=O)CCCC=C(c1cc(Cl)c(C)c(C(C)=O)c1)c1cc(Cl)c(C)c(C(C)=O)c1.CC1(CCCC=O)OCCO1.CON(C)C(=O)c1cc(C(=CCCCC2(C)OCCO2)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C.CON(C)C(=O)c1cc(C(=O)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C
InChIInChI=1S/C29H36Cl2N2O6.C28H32Cl2O3.C25H26Cl2O3.C21H22Cl2N2O5.C8H14O3/c1-18-23(27(34)32(4)36-6)14-20(16-25(18)30)22(10-8-9-11-29(3)38-12-13-39-29)21-15-24(19(2)26(31)17-21)28(35)33(5)37-7;1-17(31-6)11-9-10-12-24(22-13-25(20(4)32-7)18(2)27(29)15-22)23-14-26(21(5)33-8)19(3)28(30)16-23;1-14(28)8-6-7-9-21(19-10-22(17(4)29)15(2)24(26)12-19)20-11-23(18(5)30)16(3)25(27)13-20;1-11-15(20(27)24(3)29-5)7-13(9-17(11)22)19(26)14-8-16(12(2)18(23)10-14)21(28)25(4)30-6;1-8(4-2-3-5-9)10-6-7-11-8/h10,14-17H,8-9,11-13H2,1-7H3;12-16H,1,4-5,9-11H2,2-3,6-8H3;9-13H,6-8H2,1-5H3;7-10H,1-6H3;5H,2-4,6-7H2,1H3
InChIKeyBWJGALWPRAXTHW-UHFFFAOYSA-N
XLogP27.28
TPSA268.12 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds39
Heavy Atoms143
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002123.89
LogP ≤ 527.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The IUPAC name of 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal (CID 157482935) is 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal.
What is the SMILES notation for 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The canonical SMILES for 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal is C=C(CCCC=C(c1cc(Cl)c(C)c(C(=C)OC)c1)c1cc(Cl)c(C)c(C(=C)OC)c1)OC.CC(=O)CCCC=C(c1cc(Cl)c(C)c(C(C)=O)c1)c1cc(Cl)c(C)c(C(C)=O)c1.CC1(CCCC=O)OCCO1.CON(C)C(=O)c1cc(C(=CCCCC2(C)OCCO2)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C.CON(C)C(=O)c1cc(C(=O)c2cc(Cl)c(C)c(C(=O)N(C)OC)c2)cc(Cl)c1C.
What is the InChIKey of 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal?
The InChIKey is BWJGALWPRAXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N2O6.C28H32Cl2O3.C25H26Cl2O3.C21H22Cl2N2O5.C8H14O3/c1-18-23(27(34)32(4)36-6)14-20(16-25(18)30)22(10-8-9-11-29(3)38-12-13-39-29)21-15-24(19(2)26(31)17-21)28(35)33(5)37-7;1-17(31-6)11-9-10-12-24(22-13-25(20(4)32-7)18(2)27(29)15-22)23-14-26(21(5)33-8)19(3)28(30)16-23;1-14(28)8-6-7-9-21(19-10-22(17(4)29)15(2)24(26)12-19)20-11-23(18(5)30)16(3)25(27)13-20;1-11-15(20(27)24(3)29-5)7-13(9-17(11)22)19(26)14-8-16(12(2)18(23)10-14)21(28)25(4)30-6;1-8(4-2-3-5-9)10-6-7-11-8/h10,14-17H,8-9,11-13H2,1-7H3;12-16H,1,4-5,9-11H2,2-3,6-8H3;9-13H,6-8H2,1-5H3;7-10H,1-6H3;5H,2-4,6-7H2,1H3.
What are the key properties of 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal?
7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal has a molecular weight of 2123.89 g/mol, XLogP of 27.28, 39 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-bis(3-acetyl-5-chloro-4-methylphenyl)hept-6-en-2-one;1-chloro-5-[1-[3-chloro-5-(1-methoxyethenyl)-4-methylphenyl]-6-methoxyhepta-1,6-dienyl]-3-(1-methoxyethenyl)-2-methylbenzene;3-chloro-5-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylbenzoyl]-N-methoxy-N,2-dimethylbenzamide;3-chloro-5-[1-[3-chloro-5-[methoxy(methyl)carbamoyl]-4-methylphenyl]-5-(2-methyl-1,3-dioxolan-2-yl)pent-1-enyl]-N-methoxy-N,2-dimethylbenzamide;4-(2-methyl-1,3-dioxolan-2-yl)butanal is sourced from PubChem (CID 157482935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).