[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

C32H23ClN2O6 — CID 3617479

IUPAC[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1
InChIInChI=1S/C32H23ClN2O6/c1-19-3-5-22(6-4-19)31-20(2)30(27-17-23(33)9-16-28(27)34-31)32(37)40-18-29(36)21-7-12-25(13-8-21)41-26-14-10-24(11-15-26)35(38)39/h3-17H,18H2,1-2H3
InChIKeyBJXSXIOQUSNGFX-UHFFFAOYSA-N
MW567.00 g/mol
LogP7.91
Rot. Bonds8

About [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate

[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (PubChem CID 3617479) has the molecular formula C32H23ClN2O6 and a molecular weight of 567.00 g/mol. Its IUPAC name is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
PubChem CID3617479
Molecular FormulaC32H23ClN2O6
Molecular Weight567.00 g/mol
Exact Mass566.12
IUPAC Name[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1
InChIInChI=1S/C32H23ClN2O6/c1-19-3-5-22(6-4-19)31-20(2)30(27-17-23(33)9-16-28(27)34-31)32(37)40-18-29(36)21-7-12-25(13-8-21)41-26-14-10-24(11-15-26)35(38)39/h3-17H,18H2,1-2H3
InChIKeyBJXSXIOQUSNGFX-UHFFFAOYSA-N
XLogP7.91
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate (CID 3617479) is [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2nc3ccc(Cl)cc3c(C(=O)OCC(=O)c3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)c2C)cc1.
What is the InChIKey of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
The InChIKey is BJXSXIOQUSNGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O6/c1-19-3-5-22(6-4-19)31-20(2)30(27-17-23(33)9-16-28(27)34-31)32(37)40-18-29(36)21-7-12-25(13-8-21)41-26-14-10-24(11-15-26)35(38)39/h3-17H,18H2,1-2H3.
What are the key properties of [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate?
[2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate has a molecular weight of 567.00 g/mol, XLogP of 7.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-nitrophenoxy)phenyl]-2-oxoethyl] 6-chloro-3-methyl-2-(4-methylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3617479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).