[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate

C32H35BrO3 — CID 4209946

IUPAC[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H35BrO3/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-29(17-13-26)32(35)36-22-31(34)28-14-10-25(11-15-28)27-18-20-30(33)21-19-27/h10-21,23-24H,2-9,22H2,1H3
InChIKeyMTJKMCDRNDCXME-UHFFFAOYSA-N
MW547.53 g/mol
LogP9.01
Rot. Bonds10

About [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate

[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate (PubChem CID 4209946) has the molecular formula C32H35BrO3 and a molecular weight of 547.53 g/mol. Its IUPAC name is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
PubChem CID4209946
Molecular FormulaC32H35BrO3
Molecular Weight547.53 g/mol
Exact Mass546.18
IUPAC Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)cc2)CC1
InChIInChI=1S/C32H35BrO3/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-29(17-13-26)32(35)36-22-31(34)28-14-10-25(11-15-28)27-18-20-30(33)21-19-27/h10-21,23-24H,2-9,22H2,1H3
InChIKeyMTJKMCDRNDCXME-UHFFFAOYSA-N
XLogP9.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15135338
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
1-[4-[4-(4-nonylcyclohexyl)phenyl]phenyl]pentane-1,3-dione
CID 20503090
4,4,4-trifluoro-1-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]butane-1,3-dione
CID 20503066
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-[4-(4-pentylcyclohexyl)phenyl]butane-1,3-dione
CID 20503164
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-[4-(4-methylcyclohexyl)phenyl]-4-oxo-2-phenylbutyl] 4-(4-pentylcyclohexyl)benzoate
CID 157493251

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate (CID 4209946) is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)OCC(=O)c3ccc(-c4ccc(Br)cc4)cc3)cc2)CC1.
What is the InChIKey of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is MTJKMCDRNDCXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrO3/c1-2-3-4-5-23-6-8-24(9-7-23)26-12-16-29(17-13-26)32(35)36-22-31(34)28-14-10-25(11-15-28)27-18-20-30(33)21-19-27/h10-21,23-24H,2-9,22H2,1H3.
What are the key properties of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate?
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 547.53 g/mol, XLogP of 9.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 4209946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).