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

C19H25BrO3 — CID 2355978

IUPAC[2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H25BrO3/c1-19(2,3)14-10-8-13(9-11-14)18(22)23-12-17(21)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3
InChIKeyRQOQZKHAODGHHS-UHFFFAOYSA-N
MW381.31 g/mol
LogP5.03
Rot. Bonds4

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

[2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 2355978) has the molecular formula C19H25BrO3 and a molecular weight of 381.31 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID2355978
Molecular FormulaC19H25BrO3
Molecular Weight381.31 g/mol
Exact Mass380.10
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H25BrO3/c1-19(2,3)14-10-8-13(9-11-14)18(22)23-12-17(21)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3
InChIKeyRQOQZKHAODGHHS-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromophenyl)-3,3-dimethylbutan-1-one
CID 71135058
1-(2-bromophenyl)-2-(2-methylbutan-2-yloxy)ethanone
CID 43800571
1-(2-bromophenyl)-2-(2-cyclopropylethoxy)ethanone
CID 106203157
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2369687
[2-(3-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 7794425
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 60932818
2-(4-tert-butylcyclohexyl)-1-[2-[2-(4-tert-butylcyclohexyl)acetyl]phenyl]ethanone
CID 23596752
1-(2-bromophenyl)-2-ethoxyethanone
CID 43799585
(4-tert-butylcyclohexanecarbonyl) 4-tert-butylcyclohexane-1-carboperoxoate
CID 101452695
1-O-tert-butyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] piperidine-1,4-dicarboxylate
CID 8924019
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
CID 2355263

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 2355978) is [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCC(=O)c2ccccc2Br)CC1.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is RQOQZKHAODGHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO3/c1-19(2,3)14-10-8-13(9-11-14)18(22)23-12-17(21)15-6-4-5-7-16(15)20/h4-7,13-14H,8-12H2,1-3H3.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 381.31 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 2355978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).