[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

C25H17ClN2O5 — CID 2243963

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H17ClN2O5/c1-15-23(18-9-5-6-10-20(18)27-24(15)16-7-3-2-4-8-16)25(30)33-14-22(29)17-11-12-19(26)21(13-17)28(31)32/h2-13H,14H2,1H3
InChIKeyQUCHVNYAJXUICQ-UHFFFAOYSA-N
MW460.87 g/mol
LogP5.81
Rot. Bonds6

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 2243963) has the molecular formula C25H17ClN2O5 and a molecular weight of 460.87 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
PubChem CID2243963
Molecular FormulaC25H17ClN2O5
Molecular Weight460.87 g/mol
Exact Mass460.08
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C25H17ClN2O5/c1-15-23(18-9-5-6-10-20(18)27-24(15)16-7-3-2-4-8-16)25(30)33-14-22(29)17-11-12-19(26)21(13-17)28(31)32/h2-13H,14H2,1H3
InChIKeyQUCHVNYAJXUICQ-UHFFFAOYSA-N
XLogP5.81
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 5024169
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336836
N-(4-chloro-3-nitrophenyl)-2-(4-chlorophenyl)-3-methylquinoline-4-carboxamide
CID 3258904
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3617479
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 3571453
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
(2-benzamido-2-oxoethyl) 3-methyl-2-phenylquinoline-4-carboxylate
CID 41499799

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate (CID 2243963) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is QUCHVNYAJXUICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O5/c1-15-23(18-9-5-6-10-20(18)27-24(15)16-7-3-2-4-8-16)25(30)33-14-22(29)17-11-12-19(26)21(13-17)28(31)32/h2-13H,14H2,1H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 460.87 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 2243963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).