(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone

C27H21ClN2O4 — CID 171905005

IUPAC(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone
SMILESCNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccc(OC)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c1-29-23-16-22(17-6-4-3-5-7-17)26(30(32)33)24(18-10-14-21(34-2)15-11-18)25(23)27(31)19-8-12-20(28)13-9-19/h3-16,29H,1-2H3
InChIKeyUQPZSCPYBUAZKP-UHFFFAOYSA-N
MW472.93 g/mol
LogP6.86
Rot. Bonds7

About (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone

(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone (PubChem CID 171905005) has the molecular formula C27H21ClN2O4 and a molecular weight of 472.93 g/mol. Its IUPAC name is (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone
PubChem CID171905005
Molecular FormulaC27H21ClN2O4
Molecular Weight472.93 g/mol
Exact Mass472.12
IUPAC Name(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone
SMILESCNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccc(OC)cc2)c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H21ClN2O4/c1-29-23-16-22(17-6-4-3-5-7-17)26(30(32)33)24(18-10-14-21(34-2)15-11-18)25(23)27(31)19-8-12-20(28)13-9-19/h3-16,29H,1-2H3
InChIKeyUQPZSCPYBUAZKP-UHFFFAOYSA-N
XLogP6.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
CID 171905001
(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
CID 171905041
1-(4-chlorophenyl)-2-(4-methoxyphenyl)-3-phenylbenzene
CID 173189759
cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
CID 171905015
(4-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-N,6-diphenylpyridin-1-ium-3-carboxamide
CID 171905046
4-(4-methoxyphenyl)-2-methyl-5-nitro-N,6-diphenylpyridine-3-carboxamide
CID 171904998
(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 10961144
N'-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-4-methoxybenzohydrazide
CID 22535357
[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
CID 171905058
[2-amino-4-(4-methoxyphenyl)thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25265700
(4-chlorophenyl)-[3-(4-methoxyphenyl)-1-benzofuran-2-yl]methanone
CID 10713712

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone?
The IUPAC name of (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone (CID 171905005) is (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone is CNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccc(OC)cc2)c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone?
The InChIKey is UQPZSCPYBUAZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN2O4/c1-29-23-16-22(17-6-4-3-5-7-17)26(30(32)33)24(18-10-14-21(34-2)15-11-18)25(23)27(31)19-8-12-20(28)13-9-19/h3-16,29H,1-2H3.
What are the key properties of (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone?
(4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone has a molecular weight of 472.93 g/mol, XLogP of 6.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone is sourced from PubChem (CID 171905005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).