3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid

C17H22BrNO4 — CID 120549545

IUPAC3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(Br)cc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C17H22BrNO4/c1-10(2)23-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUELVBBZXDGDAHV-UHFFFAOYSA-N
MW384.27 g/mol
LogP4.07
Rot. Bonds5

About 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid

3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120549545) has the molecular formula C17H22BrNO4 and a molecular weight of 384.27 g/mol. Its IUPAC name is 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120549545
Molecular FormulaC17H22BrNO4
Molecular Weight384.27 g/mol
Exact Mass383.07
IUPAC Name3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESCC(C)Oc1ccc(Br)cc1NC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C17H22BrNO4/c1-10(2)23-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyUELVBBZXDGDAHV-UHFFFAOYSA-N
XLogP4.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81288944
3-[(4-bromo-2-chlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788537
3-[(2,5-dibromophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550238
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183
N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)cyclobutanecarboxamide
CID 7761073
(2S,4S)-N-(5-bromo-2-methoxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120623124
(2S,4S)-N-(5-fluoro-2-propan-2-yloxyphenyl)-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120630411
3-[(3-bromo-2-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 103953226
3-[(2,4,6-tribromophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63788349
3-(cyclohex-3-ene-1-carbonylamino)-4-propan-2-yloxybenzoic acid
CID 119196264
1-N,3-N-bis(2-methoxy-5-methylphenyl)cyclohexane-1,3-dicarboxamide
CID 60594031
3-[(3-bromo-5-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 107577284

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 120549545) is 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid is CC(C)Oc1ccc(Br)cc1NC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is UELVBBZXDGDAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO4/c1-10(2)23-15-7-6-13(18)9-14(15)19-16(20)11-4-3-5-12(8-11)17(21)22/h6-7,9-12H,3-5,8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid?
3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 384.27 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2-propan-2-yloxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).