1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide

C26H21N3O5 — CID 118001816

IUPAC1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide
SMILESO=Cc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc([N+](=O)[O-])cc3)cc3ccccc32)cc1
InChIInChI=1S/C26H21N3O5/c30-17-20-7-5-19(6-8-20)16-28-24-4-2-1-3-21(24)15-23(26(28)32)25(31)27-14-13-18-9-11-22(12-10-18)29(33)34/h1-12,15,17H,13-14,16H2,(H,27,31)
InChIKeyVCAPASFULZUDND-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.74
Rot. Bonds8

About 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide

1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide (PubChem CID 118001816) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide
PubChem CID118001816
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide
SMILESO=Cc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc([N+](=O)[O-])cc3)cc3ccccc32)cc1
InChIInChI=1S/C26H21N3O5/c30-17-20-7-5-19(6-8-20)16-28-24-4-2-1-3-21(24)15-23(26(28)32)25(31)27-14-13-18-9-11-22(12-10-18)29(33)34/h1-12,15,17H,13-14,16H2,(H,27,31)
InChIKeyVCAPASFULZUDND-UHFFFAOYSA-N
XLogP3.74
TPSA111.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

N-[2-(4-ethylphenyl)ethyl]-1-[2-(4-formylphenyl)acetyl]-2-oxoquinoline-3-carboxamide
CID 118001876
N-[2-(4-bromophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 142731963
N-ethyl-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 123844752
1-benzyl-2-oxoquinoline-3-carboxylic acid
CID 22754333
N-[2-(4-chlorophenyl)ethyl]-3-[1-[(4-nitrophenyl)methyl]-2,4-dioxoquinazolin-3-yl]propanamide
CID 46247371
1-benzyl-N-(4-nitrophenyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 7620241
1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carboxylic acid
CID 142731680
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
N-[2-[4-(cyclohexylcarbamoylsulfamoyl)phenyl]ethyl]-1-ethyl-2-oxoquinoline-3-carboxamide
CID 13124471
1-[(4-methylphenyl)methyl]-2-oxo-N-(3-phenylpropyl)-1,8-naphthyridine-3-carboxamide
CID 7620499
4-formyl-N-(2-phenylethyl)benzamide
CID 12773386
N-(2-methyl-5-nitrophenyl)-1-[(4-methylphenyl)methyl]-2-oxo-1,8-naphthyridine-3-carboxamide
CID 43996009

Frequently Asked Questions

What is the IUPAC name of 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide?
The IUPAC name of 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide (CID 118001816) is 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide is O=Cc1ccc(Cn2c(=O)c(C(=O)NCCc3ccc([N+](=O)[O-])cc3)cc3ccccc32)cc1.
What is the InChIKey of 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide?
The InChIKey is VCAPASFULZUDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c30-17-20-7-5-19(6-8-20)16-28-24-4-2-1-3-21(24)15-23(26(28)32)25(31)27-14-13-18-9-11-22(12-10-18)29(33)34/h1-12,15,17H,13-14,16H2,(H,27,31).
What are the key properties of 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide?
1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide has a molecular weight of 455.47 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-formylphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]-2-oxoquinoline-3-carboxamide is sourced from PubChem (CID 118001816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).