[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone

C39H27Cl2NO3 — CID 134924404

IUPAC[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-c2c(N)c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C39H27Cl2NO3/c1-45-31-22-16-26(17-23-31)34-32(24-8-4-2-5-9-24)35(38(43)27-12-18-29(40)19-13-27)33(25-10-6-3-7-11-25)36(37(34)42)39(44)28-14-20-30(41)21-15-28/h2-23H,42H2,1H3
InChIKeyWCZMALRPUGGYKW-UHFFFAOYSA-N
MW628.56 g/mol
LogP10.05
Rot. Bonds8

About [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone

[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone (PubChem CID 134924404) has the molecular formula C39H27Cl2NO3 and a molecular weight of 628.56 g/mol. Its IUPAC name is [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone
PubChem CID134924404
Molecular FormulaC39H27Cl2NO3
Molecular Weight628.56 g/mol
Exact Mass627.14
IUPAC Name[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone
SMILESCOc1ccc(-c2c(N)c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C39H27Cl2NO3/c1-45-31-22-16-26(17-23-31)34-32(24-8-4-2-5-9-24)35(38(43)27-12-18-29(40)19-13-27)33(25-10-6-3-7-11-25)36(37(34)42)39(44)28-14-20-30(41)21-15-28/h2-23H,42H2,1H3
InChIKeyWCZMALRPUGGYKW-UHFFFAOYSA-N
XLogP10.05
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.56
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-Amino-3-(4-methoxybenzoyl)-2,5,6-triphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924399
[4-Amino-3-benzoyl-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-phenylmethanone
CID 134924403
[4-Amino-3-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924490
[4-Amino-3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-2,6-diphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924402
2-Amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile
CID 139203800
N-[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-methylphenyl]benzamide
CID 139235708
[2-Amino-6-(4-methoxyphenyl)-4-phenyl-3-[4-(trifluoromethyl)phenyl]phenyl]-phenylmethanone
CID 10029741
[2-Amino-6-(4-methoxyphenyl)-4-phenyl-3-[2-(trifluoromethyl)phenyl]phenyl]-phenylmethanone
CID 10324482
[2-Amino-3-[3,5-bis(trifluoromethyl)phenyl]-6-(4-methoxyphenyl)-4-phenylphenyl]-phenylmethanone
CID 10461064
3-(4-chlorophenyl)-2-(4-methoxyphenyl)-10H-acridin-9-one
CID 101899780
[2-Amino-5(4-methoxybenzoyl)phenyl](3-chlorophenyl)-methanone
CID 17976112
[4-Amino-3-(3-chlorobenzoyl)-5-methoxyphenyl]-(4-chlorophenyl)methanone
CID 18431445

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone?
The IUPAC name of [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone (CID 134924404) is [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone?
The canonical SMILES for [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone is COc1ccc(-c2c(N)c(C(=O)c3ccc(Cl)cc3)c(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone?
The InChIKey is WCZMALRPUGGYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27Cl2NO3/c1-45-31-22-16-26(17-23-31)34-32(24-8-4-2-5-9-24)35(38(43)27-12-18-29(40)19-13-27)33(25-10-6-3-7-11-25)36(37(34)42)39(44)28-14-20-30(41)21-15-28/h2-23H,42H2,1H3.
What are the key properties of [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone?
[4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone has a molecular weight of 628.56 g/mol, XLogP of 10.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 134924404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).