(3-nitrophenyl) 2-phenylquinoline-4-carboxylate

C22H14N2O4 — CID 1299771

IUPAC(3-nitrophenyl) 2-phenylquinoline-4-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H14N2O4/c25-22(28-17-10-6-9-16(13-17)24(26)27)19-14-21(15-7-2-1-3-8-15)23-20-12-5-4-11-18(19)20/h1-14H
InChIKeyAORGQCWJRIZMSF-UHFFFAOYSA-N
MW370.36 g/mol
LogP5.03
Rot. Bonds4

About (3-nitrophenyl) 2-phenylquinoline-4-carboxylate

(3-nitrophenyl) 2-phenylquinoline-4-carboxylate (PubChem CID 1299771) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is (3-nitrophenyl) 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-phenylquinoline-4-carboxylate
PubChem CID1299771
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name(3-nitrophenyl) 2-phenylquinoline-4-carboxylate
SMILESO=C(Oc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C22H14N2O4/c25-22(28-17-10-6-9-16(13-17)24(26)27)19-14-21(15-7-2-1-3-8-15)23-20-12-5-4-11-18(19)20/h1-14H
InChIKeyAORGQCWJRIZMSF-UHFFFAOYSA-N
XLogP5.03
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.36
LogP ≤ 55.03
H-Bond Donors ≤ 50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-Ethoxyphenyl)quinoline-4-carboxylic acid
CID 673734
4-Nitrophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1124656
2,3-Dimethylphenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1739332
2-(4-Methoxyphenyl)quinoline-4-carboxylic acid
CID 676325
2-(4-Propoxyphenyl)quinoline-4-carboxylic acid
CID 1913233
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
4-Nitrophenyl quinoline-2-carboxylate
CID 301065
2,2-Dimethyl-6-{[4-(4-nitrophenyl)-2-quinolyl]oxy}hexanoic acid
CID 10250881
4''-(2-Methyl-quinolin-4-yloxymethyl)-biphenyl-2-carboxylic acid
CID 10453972
4'-[(2-Ethylquinolin-4-yloxy)methyl]biphenyl-2-carboxylic acid
CID 10475047
4'-[(2-Propylquinolin-4-yloxy)methyl]biphenyl-2-carboxylic acid
CID 11741515
6-Fluoro-3-methyl-2-(4-phenoxyphenyl)quinoline-4-carboxylic acid
CID 13960632

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-phenylquinoline-4-carboxylate?
The IUPAC name of (3-nitrophenyl) 2-phenylquinoline-4-carboxylate (CID 1299771) is (3-nitrophenyl) 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for (3-nitrophenyl) 2-phenylquinoline-4-carboxylate?
The canonical SMILES for (3-nitrophenyl) 2-phenylquinoline-4-carboxylate is O=C(Oc1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of (3-nitrophenyl) 2-phenylquinoline-4-carboxylate?
The InChIKey is AORGQCWJRIZMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c25-22(28-17-10-6-9-16(13-17)24(26)27)19-14-21(15-7-2-1-3-8-15)23-20-12-5-4-11-18(19)20/h1-14H.
What are the key properties of (3-nitrophenyl) 2-phenylquinoline-4-carboxylate?
(3-nitrophenyl) 2-phenylquinoline-4-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 1299771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).