[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone

C26H22N2O4 — CID 171904983

IUPAC[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)NC(c3ccccc3)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O4/c1-17-22(26(29)20-11-7-4-8-12-20)23(18-13-15-21(32-2)16-14-18)25(28(30)31)24(27-17)19-9-5-3-6-10-19/h3-16,23,27H,1-2H3
InChIKeyUESTUPLNGZFBKJ-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.18
Rot. Bonds6

About [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone

[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone (PubChem CID 171904983) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
PubChem CID171904983
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone
SMILESCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)NC(c3ccccc3)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C26H22N2O4/c1-17-22(26(29)20-11-7-4-8-12-20)23(18-13-15-21(32-2)16-14-18)25(28(30)31)24(27-17)19-9-5-3-6-10-19/h3-16,23,27H,1-2H3
InChIKeyUESTUPLNGZFBKJ-UHFFFAOYSA-N
XLogP5.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
CID 171905022
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-oxo-1,4-dihydroindeno[1,2-b]pyridine-3-carboxylate
CID 999830
4-(3-chlorophenyl)-2-methyl-6-(4-methylphenyl)-5-nitro-1,4-dihydropyridine-3-carboxylic acid
CID 44543790
[2,6-dimethyl-4-(3-nitrophenyl)-5-pyridin-3-yl-1,4-dihydropyridin-3-yl]-phenylmethanone
CID 14998955
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850
methyl (4S,7R)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118848
benzyl 7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2864981
benzyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1361747
methyl (4R)-4-(4-methoxyphenyl)-2-methyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 902303
methyl (4R,7R)-7-(4-methoxyphenyl)-2-methyl-4-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1235300
ethyl 4-(4-fluorophenyl)-2-methyl-5-nitro-6-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 141250687
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346

Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone (CID 171904983) is [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone is COc1ccc(C2C(C(=O)c3ccccc3)=C(C)NC(c3ccccc3)=C2[N+](=O)[O-])cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone?
The InChIKey is UESTUPLNGZFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-17-22(26(29)20-11-7-4-8-12-20)23(18-13-15-21(32-2)16-14-18)25(28(30)31)24(27-17)19-9-5-3-6-10-19/h3-16,23,27H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone?
[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone has a molecular weight of 426.47 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-phenylmethanone is sourced from PubChem (CID 171904983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).