[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

C32H32ClNO3 — CID 3768859

IUPAC[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C32H32ClNO3/c1-3-4-5-6-7-8-23-10-12-25(13-11-23)31(35)21-37-32(36)28-20-30(24-14-16-26(33)17-15-24)34-29-18-9-22(2)19-27(28)29/h9-20H,3-8,21H2,1-2H3
InChIKeyMTDFAQMVAAXDCU-UHFFFAOYSA-N
MW514.07 g/mol
LogP8.42
Rot. Bonds11

About [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate

[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (PubChem CID 3768859) has the molecular formula C32H32ClNO3 and a molecular weight of 514.07 g/mol. Its IUPAC name is [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
PubChem CID3768859
Molecular FormulaC32H32ClNO3
Molecular Weight514.07 g/mol
Exact Mass513.21
IUPAC Name[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1
InChIInChI=1S/C32H32ClNO3/c1-3-4-5-6-7-8-23-10-12-25(13-11-23)31(35)21-37-32(36)28-20-30(24-14-16-26(33)17-15-24)34-29-18-9-22(2)19-27(28)29/h9-20H,3-8,21H2,1-2H3
InChIKeyMTDFAQMVAAXDCU-UHFFFAOYSA-N
XLogP8.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.07
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate (CID 3768859) is [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is CCCCCCCc1ccc(C(=O)COC(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(C)cc23)cc1.
What is the InChIKey of [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is MTDFAQMVAAXDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClNO3/c1-3-4-5-6-7-8-23-10-12-25(13-11-23)31(35)21-37-32(36)28-20-30(24-14-16-26(33)17-15-24)34-29-18-9-22(2)19-27(28)29/h9-20H,3-8,21H2,1-2H3.
What are the key properties of [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate?
[2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 514.07 g/mol, XLogP of 8.42, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-heptylphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 3768859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).