2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile

C28H18ClN3O2 — CID 139203800

IUPAC2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C(=O)c3ccccc3)c(C#N)c(N)c(C#N)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H18ClN3O2/c1-34-21-13-9-18(10-14-21)25-24(17-7-11-20(29)12-8-17)22(15-30)27(32)23(16-31)26(25)28(33)19-5-3-2-4-6-19/h2-14H,32H2,1H3
InChIKeyPABADWDGSXUYTF-UHFFFAOYSA-N
MW463.92 g/mol
LogP6.24
Rot. Bonds5

About 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile

2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile (PubChem CID 139203800) has the molecular formula C28H18ClN3O2 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile
PubChem CID139203800
Molecular FormulaC28H18ClN3O2
Molecular Weight463.92 g/mol
Exact Mass463.11
IUPAC Name2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile
SMILESCOc1ccc(-c2c(C(=O)c3ccccc3)c(C#N)c(N)c(C#N)c2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H18ClN3O2/c1-34-21-13-9-18(10-14-21)25-24(17-7-11-20(29)12-8-17)22(15-30)27(32)23(16-31)26(25)28(33)19-5-3-2-4-6-19/h2-14H,32H2,1H3
InChIKeyPABADWDGSXUYTF-UHFFFAOYSA-N
XLogP6.24
TPSA99.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-Amino-3-(4-chlorobenzoyl)-5-(4-methoxyphenyl)-2,6-diphenylphenyl]-(4-chlorophenyl)methanone
CID 134924404
[4-Amino-3-(4-chlorophenyl)-5-(4-methoxybenzoyl)-2,6-diphenylphenyl]-(4-methoxyphenyl)methanone
CID 134924402
N-[2-(4-chlorophenyl)-5-(4-methoxyphenyl)-4-methylphenyl]benzamide
CID 139235708
2-Amino-4-(4-chlorophenyl)-6-[5-(2-fluorophenyl)furan-2-yl]benzene-1,3-dicarbonitrile
CID 5161144
[5-Amino-4-chloro-2,3-bis(2-methoxybenzoyl)-6-methylphenyl]-(2-methoxyphenyl)methanone
CID 88784643
Ethyl 5-amino-2-(4-chlorophenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-6-phenylbenzoate
CID 141005549
3-[4-(2-Aminophenyl)-3-(4-methoxyphenyl)phenyl]-1-phenylprop-2-en-1-one
CID 174557850
2-Amino-4-(4-methoxyphenyl)-3-(4-methylbenzoyl)-6-(4-methylphenyl)benzonitrile
CID 3754419
2-Amino-4-(4-chlorophenyl)-6-(furan-2-yl)benzene-1,3-dicarbonitrile
CID 12601374
2-Amino-4-(4-chlorophenyl)-6-(4-methoxyphenyl)benzene-1,3-dicarbonitrile
CID 13510407
3-Amino-1-(4-methoxyphenyl)-9-oxofluorene-2,4-dicarbonitrile
CID 14744158
Methyl 5-amino-2,3-bis(4-chlorophenyl)-4,6-dicyanobenzoate
CID 25194505

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile?
The IUPAC name of 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile (CID 139203800) is 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile is COc1ccc(-c2c(C(=O)c3ccccc3)c(C#N)c(N)c(C#N)c2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile?
The InChIKey is PABADWDGSXUYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18ClN3O2/c1-34-21-13-9-18(10-14-21)25-24(17-7-11-20(29)12-8-17)22(15-30)27(32)23(16-31)26(25)28(33)19-5-3-2-4-6-19/h2-14H,32H2,1H3.
What are the key properties of 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile?
2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile has a molecular weight of 463.92 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-benzoyl-6-(4-chlorophenyl)-5-(4-methoxyphenyl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 139203800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).