[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate

C25H29BrO3 — CID 3104645

IUPAC[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H29BrO3/c1-2-3-4-18-5-7-22(8-6-18)25(28)29-17-24(27)21-11-9-19(10-12-21)20-13-15-23(26)16-14-20/h9-16,18,22H,2-8,17H2,1H3
InChIKeyJPXOKTZQSHJAHP-UHFFFAOYSA-N
MW457.41 g/mol
LogP6.84
Rot. Bonds8

About [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate

[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (PubChem CID 3104645) has the molecular formula C25H29BrO3 and a molecular weight of 457.41 g/mol. Its IUPAC name is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
PubChem CID3104645
Molecular FormulaC25H29BrO3
Molecular Weight457.41 g/mol
Exact Mass456.13
IUPAC Name[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate
SMILESCCCCC1CCC(C(=O)OCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H29BrO3/c1-2-3-4-18-5-7-22(8-6-18)25(28)29-17-24(27)21-11-9-19(10-12-21)20-13-15-23(26)16-14-20/h9-16,18,22H,2-8,17H2,1H3
InChIKeyJPXOKTZQSHJAHP-UHFFFAOYSA-N
XLogP6.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-(4-bromophenyl)-2-oxoacetate
CID 10729811
p-Bromophenacyl benzoate
CID 345792
2-(4-Methylphenyl)-2-oxoethyl phenylacetate
CID 789326
Ethyl 4-phenylbenzoylformate
CID 80389
Phenacyl 4-(Bromomethyl)phenylacetate
CID 570776
2-(4-bromophenyl)-2-oxoethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
CID 1115484
2-(4-Bromophenyl)-2-oxoethyl 3-phenylpropanoate
CID 4028688
2-(4-Bromophenyl)-2-oxoethyl acetate
CID 343879
2-(Biphenyl-4-yl)-2-oxoethyl acetate
CID 219960
Succinic acid, methylene-, bis(p-bromophenacyl) ester
CID 603926
2-Oxo-2-phenylethyl 4-bromobenzoate
CID 569774
[2-(3-Bromophenyl)-2-oxoethyl] 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 25163319

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate (CID 3104645) is [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate is CCCCC1CCC(C(=O)OCC(=O)c2ccc(-c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
The InChIKey is JPXOKTZQSHJAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO3/c1-2-3-4-18-5-7-22(8-6-18)25(28)29-17-24(27)21-11-9-19(10-12-21)20-13-15-23(26)16-14-20/h9-16,18,22H,2-8,17H2,1H3.
What are the key properties of [2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate?
[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl] 4-butylcyclohexane-1-carboxylate has a molecular weight of 457.41 g/mol, XLogP of 6.84, 8 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-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 3104645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).