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

C30H24N2O4 — CID 171905022

IUPAC[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(C2C(C(=O)c3cccc4ccccc34)=C(C)NC(c3ccccc3)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C30H24N2O4/c1-19-26(30(33)25-14-8-12-20-9-6-7-13-24(20)25)27(21-15-17-23(36-2)18-16-21)29(32(34)35)28(31-19)22-10-4-3-5-11-22/h3-18,27,31H,1-2H3
InChIKeyYXLVODPPKSLZLE-UHFFFAOYSA-N
MW476.53 g/mol
LogP6.34
Rot. Bonds6

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

[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone (PubChem CID 171905022) has the molecular formula C30H24N2O4 and a molecular weight of 476.53 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
PubChem CID171905022
Molecular FormulaC30H24N2O4
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(C2C(C(=O)c3cccc4ccccc34)=C(C)NC(c3ccccc3)=C2[N+](=O)[O-])cc1
InChIInChI=1S/C30H24N2O4/c1-19-26(30(33)25-14-8-12-20-9-6-7-13-24(20)25)27(21-15-17-23(36-2)18-16-21)29(32(34)35)28(31-19)22-10-4-3-5-11-22/h3-18,27,31H,1-2H3
InChIKeyYXLVODPPKSLZLE-UHFFFAOYSA-N
XLogP6.34
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 56.34
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone (CID 171905022) is [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone is COc1ccc(C2C(C(=O)c3cccc4ccccc34)=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]-naphthalen-1-ylmethanone?
The InChIKey is YXLVODPPKSLZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O4/c1-19-26(30(33)25-14-8-12-20-9-6-7-13-24(20)25)27(21-15-17-23(36-2)18-16-21)29(32(34)35)28(31-19)22-10-4-3-5-11-22/h3-18,27,31H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone?
[4-(4-methoxyphenyl)-2-methyl-5-nitro-6-phenyl-1,4-dihydropyridin-3-yl]-naphthalen-1-ylmethanone has a molecular weight of 476.53 g/mol, XLogP of 6.34, 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]-naphthalen-1-ylmethanone is sourced from PubChem (CID 171905022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).