N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide

C28H19N3O4 — CID 3107712

IUPACN-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide
SMILESO=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H19N3O4/c32-28(25-18-27(19-9-3-1-4-10-19)30-26-14-8-7-13-24(25)26)29-20-15-21(31(33)34)17-23(16-20)35-22-11-5-2-6-12-22/h1-18H,(H,29,32)
InChIKeyLQJAANIXPOVHFQ-UHFFFAOYSA-N
MW461.48 g/mol
LogP6.85
Rot. Bonds6

About N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide

N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide (PubChem CID 3107712) has the molecular formula C28H19N3O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide
PubChem CID3107712
Molecular FormulaC28H19N3O4
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC NameN-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide
SMILESO=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C28H19N3O4/c32-28(25-18-27(19-9-3-1-4-10-19)30-26-14-8-7-13-24(25)26)29-20-15-21(31(33)34)17-23(16-20)35-22-11-5-2-6-12-22/h1-18H,(H,29,32)
InChIKeyLQJAANIXPOVHFQ-UHFFFAOYSA-N
XLogP6.85
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.85
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

N-[3-(3,5-dimethylphenoxy)-5-nitrophenyl]-2-(1-ethyl-3-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511520
2-(1-ethylpyrazol-4-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]quinoline-4-carboxamide
CID 19518661
2-(4-bromophenyl)-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 5047594
N-[3-(4-chlorophenoxy)-5-nitrophenyl]-2-(1-ethyl-5-methylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512127
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1-ethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19518653
N-[3-(4-chloro-2-cyclohexylphenoxy)-5-nitrophenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 3107711
N-(2-methoxy-5-nitrophenyl)-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 5219745
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19512743
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
N-(4-methoxyphenyl)-2-phenylquinoline-4-carboxamide
CID 1035332
N'-(4-nitrobenzoyl)-2-phenylquinoline-4-carbohydrazide
CID 3126530

Frequently Asked Questions

What is the IUPAC name of N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide (CID 3107712) is N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide is O=C(Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide?
The InChIKey is LQJAANIXPOVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O4/c32-28(25-18-27(19-9-3-1-4-10-19)30-26-14-8-7-13-24(25)26)29-20-15-21(31(33)34)17-23(16-20)35-22-11-5-2-6-12-22/h1-18H,(H,29,32).
What are the key properties of N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide?
N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide has a molecular weight of 461.48 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitro-5-phenoxyphenyl)-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 3107712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).