[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate

C25H18N2O5 — CID 1336624

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C25H18N2O5/c1-16-6-5-9-20-21(14-22(26-24(16)20)17-7-3-2-4-8-17)25(29)32-15-23(28)18-10-12-19(13-11-18)27(30)31/h2-14H,15H2,1H3
InChIKeyVDZWJCLHPKSRBX-UHFFFAOYSA-N
MW426.43 g/mol
LogP5.16
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 1336624) has the molecular formula C25H18N2O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate
PubChem CID1336624
Molecular FormulaC25H18N2O5
Molecular Weight426.43 g/mol
Exact Mass426.12
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C25H18N2O5/c1-16-6-5-9-20-21(14-22(26-24(16)20)17-7-3-2-4-8-17)25(29)32-15-23(28)18-10-12-19(13-11-18)27(30)31/h2-14H,15H2,1H3
InChIKeyVDZWJCLHPKSRBX-UHFFFAOYSA-N
XLogP5.16
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 55.16
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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Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate (CID 1336624) is [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate is Cc1cccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is VDZWJCLHPKSRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O5/c1-16-6-5-9-20-21(14-22(26-24(16)20)17-7-3-2-4-8-17)25(29)32-15-23(28)18-10-12-19(13-11-18)27(30)31/h2-14H,15H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 426.43 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 8-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 1336624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).