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

C32H32BrNO3 — CID 2063983

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C32H32BrNO3/c1-3-4-5-6-7-8-23-10-12-24(13-11-23)30-20-28(27-19-22(2)9-18-29(27)34-30)32(36)37-21-31(35)25-14-16-26(33)17-15-25/h9-20H,3-8,21H2,1-2H3
InChIKeyCBZFSIWMVKYSPU-UHFFFAOYSA-N
MW558.52 g/mol
LogP8.53
Rot. Bonds11

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

[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate (PubChem CID 2063983) has the molecular formula C32H32BrNO3 and a molecular weight of 558.52 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
PubChem CID2063983
Molecular FormulaC32H32BrNO3
Molecular Weight558.52 g/mol
Exact Mass557.16
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
SMILESCCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1
InChIInChI=1S/C32H32BrNO3/c1-3-4-5-6-7-8-23-10-12-24(13-11-23)30-20-28(27-19-22(2)9-18-29(27)34-30)32(36)37-21-31(35)25-14-16-26(33)17-15-25/h9-20H,3-8,21H2,1-2H3
InChIKeyCBZFSIWMVKYSPU-UHFFFAOYSA-N
XLogP8.53
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.52
LogP ≤ 58.53
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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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-hexylphenyl)-6-methylquinoline-4-carboxylate
CID 3589925
[2-(4-methylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 1217063
[2-(4-methoxyphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 4220379
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 3744344
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 3591091
pentyl 2-(4-bromophenyl)-6-chloroquinoline-4-carboxylate
CID 3818106
[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4532897
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-methylphenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4050415
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
6-butyl-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 3996403

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate (CID 2063983) is [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate is CCCCCCCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3cc(C)ccc3n2)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate?
The InChIKey is CBZFSIWMVKYSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32BrNO3/c1-3-4-5-6-7-8-23-10-12-24(13-11-23)30-20-28(27-19-22(2)9-18-29(27)34-30)32(36)37-21-31(35)25-14-16-26(33)17-15-25/h9-20H,3-8,21H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate has a molecular weight of 558.52 g/mol, XLogP of 8.53, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate is sourced from PubChem (CID 2063983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).