(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone

C27H22N2O4 — CID 171905001

IUPAC(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
SMILESCNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H22N2O4/c1-28-23-17-22(18-9-5-3-6-10-18)26(29(31)32)24(19-11-7-4-8-12-19)25(23)27(30)20-13-15-21(33-2)16-14-20/h3-17,28H,1-2H3
InChIKeyYMYCETQQJVQPNQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP6.21
Rot. Bonds7

About (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone

(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone (PubChem CID 171905001) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone.

Molecular Properties

Compound Name(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
PubChem CID171905001
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone
SMILESCNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)c1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C27H22N2O4/c1-28-23-17-22(18-9-5-3-6-10-18)26(29(31)32)24(19-11-7-4-8-12-19)25(23)27(30)20-13-15-21(33-2)16-14-20/h3-17,28H,1-2H3
InChIKeyYMYCETQQJVQPNQ-UHFFFAOYSA-N
XLogP6.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 56.21
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-chlorophenyl)-[2-(4-methoxyphenyl)-6-(methylamino)-3-nitro-4-phenylphenyl]methanone
CID 171905005
(4-bromophenyl)-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone
CID 171905041
cyclopropyl-[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]methanone perchlorate
CID 171905015
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-methoxyphenyl)-[4-(4-phenylphenoxy)phenyl]methanone
CID 146206951
[4-(4-methoxyphenyl)-1,2-dimethyl-5-nitro-6-phenylpyridin-1-ium-3-yl]-naphthalen-1-ylmethanone
CID 171905058
(4-methoxyphenyl)-[2-(2-nitrophenyl)-1-benzothiophen-3-yl]methanone
CID 46228262
1-methoxy-4-[(E)-2-nitro-1-phenylethenyl]benzene
CID 12634354
4-methoxy-2-nitro-1-phenylbenzene
CID 11401937
(4-methoxyphenyl)-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone
CID 90646653
3-N-(4-methoxyphenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80768624

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone?
The IUPAC name of (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone (CID 171905001) is (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone.
What is the SMILES notation for (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone?
The canonical SMILES for (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone is CNc1cc(-c2ccccc2)c([N+](=O)[O-])c(-c2ccccc2)c1C(=O)c1ccc(OC)cc1.
What is the InChIKey of (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone?
The InChIKey is YMYCETQQJVQPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-28-23-17-22(18-9-5-3-6-10-18)26(29(31)32)24(19-11-7-4-8-12-19)25(23)27(30)20-13-15-21(33-2)16-14-20/h3-17,28H,1-2H3.
What are the key properties of (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone?
(4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone has a molecular weight of 438.48 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)-[6-(methylamino)-3-nitro-2,4-diphenylphenyl]methanone is sourced from PubChem (CID 171905001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).