5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial

C43H44Cl2O5 — CID 139608701

IUPAC5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial
SMILESCOc1ccc(C(C(C)=C(C)C=O)C(Cc2ccc(Cl)cc2)C(=O)C(Cc2ccc(Cl)cc2)C(C(C)=C(C)C=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H44Cl2O5/c1-27(25-46)29(3)41(33-11-19-37(49-5)20-12-33)39(23-31-7-15-35(44)16-8-31)43(48)40(24-32-9-17-36(45)18-10-32)42(30(4)28(2)26-47)34-13-21-38(50-6)22-14-34/h7-22,25-26,39-42H,23-24H2,1-6H3
InChIKeyWJRZHKVNOXKQEB-UHFFFAOYSA-N
MW711.73 g/mol
LogP10.24
Rot. Bonds16

About 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial

5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial (PubChem CID 139608701) has the molecular formula C43H44Cl2O5 and a molecular weight of 711.73 g/mol. Its IUPAC name is 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial.

Molecular Properties

Compound Name5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial
PubChem CID139608701
Molecular FormulaC43H44Cl2O5
Molecular Weight711.73 g/mol
Exact Mass710.26
IUPAC Name5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial
SMILESCOc1ccc(C(C(C)=C(C)C=O)C(Cc2ccc(Cl)cc2)C(=O)C(Cc2ccc(Cl)cc2)C(C(C)=C(C)C=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C43H44Cl2O5/c1-27(25-46)29(3)41(33-11-19-37(49-5)20-12-33)39(23-31-7-15-35(44)16-8-31)43(48)40(24-32-9-17-36(45)18-10-32)42(30(4)28(2)26-47)34-13-21-38(50-6)22-14-34/h7-22,25-26,39-42H,23-24H2,1-6H3
InChIKeyWJRZHKVNOXKQEB-UHFFFAOYSA-N
XLogP10.24
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.73
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61375521
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-N-methylethanamine
CID 43481478
3-acetamido-N-[(4-chlorophenyl)methyl]-3-(4-methoxyphenyl)-N-methylpropanamide
CID 78804503
1-(4-chlorophenyl)-4-(hydroxymethyl)-5-(4-methoxyphenyl)pentan-2-one
CID 162097105
1-chloro-4-methoxybenzene;3-sulfanylpentanedioic acid
CID 21435191
2-[(4-methoxyphenyl)methyl]-3-methylbutanoic acid
CID 69402022
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2-[(4-chlorophenyl)methyl]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 3133546
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133361
3-(4-methoxyphenyl)-2-methylpropanoic acid
CID 10535804
2-[2-[[3-(4-chlorophenyl)-4-(4-methoxyphenyl)butan-2-yl]amino]-2-oxoethyl]butanedioic acid
CID 19073785
3-acetamido-N-[2-(4-chlorophenyl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 46520293

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial?
The IUPAC name of 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial (CID 139608701) is 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial.
What is the SMILES notation for 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial?
The canonical SMILES for 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial is COc1ccc(C(C(C)=C(C)C=O)C(Cc2ccc(Cl)cc2)C(=O)C(Cc2ccc(Cl)cc2)C(C(C)=C(C)C=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial?
The InChIKey is WJRZHKVNOXKQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44Cl2O5/c1-27(25-46)29(3)41(33-11-19-37(49-5)20-12-33)39(23-31-7-15-35(44)16-8-31)43(48)40(24-32-9-17-36(45)18-10-32)42(30(4)28(2)26-47)34-13-21-38(50-6)22-14-34/h7-22,25-26,39-42H,23-24H2,1-6H3.
What are the key properties of 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial?
5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial has a molecular weight of 711.73 g/mol, XLogP of 10.24, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(4-chlorophenyl)methyl]-4,8-bis(4-methoxyphenyl)-2,3,9,10-tetramethyl-6-oxoundeca-2,9-dienedial is sourced from PubChem (CID 139608701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).