3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid

C23H25BrO3 — CID 68918841

IUPAC3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(c1ccccc1)c1ccc(C(=O)C2(Br)CCCCC2)cc1
InChIInChI=1S/C23H25BrO3/c1-22(16-20(25)26,18-8-4-2-5-9-18)19-12-10-17(11-13-19)21(27)23(24)14-6-3-7-15-23/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,26)
InChIKeyJIRCIXLVRQBQAE-UHFFFAOYSA-N
MW429.35 g/mol
LogP5.75
Rot. Bonds6

About 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid

3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid (PubChem CID 68918841) has the molecular formula C23H25BrO3 and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid.

Molecular Properties

Compound Name3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid
PubChem CID68918841
Molecular FormulaC23H25BrO3
Molecular Weight429.35 g/mol
Exact Mass428.10
IUPAC Name3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid
SMILESCC(CC(=O)O)(c1ccccc1)c1ccc(C(=O)C2(Br)CCCCC2)cc1
InChIInChI=1S/C23H25BrO3/c1-22(16-20(25)26,18-8-4-2-5-9-18)19-12-10-17(11-13-19)21(27)23(24)14-6-3-7-15-23/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,26)
InChIKeyJIRCIXLVRQBQAE-UHFFFAOYSA-N
XLogP5.75
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.35
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(1-ethoxycarbonylcyclopropanecarbonyl)phenyl]-3-methylbutanoic acid
CID 69414789
(4-tert-butylphenyl)-(1-methoxycyclohexyl)methanone
CID 116748095
(1-benzoylcyclooctyl)-phenylmethanone
CID 175521310
1-(4-tert-butylbenzoyl)cyclobutane-1-carboxylic acid
CID 116921808
(1-aminocyclopentyl)-(4-phenylphenyl)methanone
CID 116558729
3-[4-(1-azabicyclo[2.2.2]octan-4-yl)phenyl]-3-methylbutanoic acid
CID 117464022
(1-methylcyclohexyl)-[4-(trifluoromethyl)phenyl]methanone
CID 106829569
3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
CID 139605185
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
3,3-bis[4-(2-iodopropanoyloxy)phenyl]butanoic acid
CID 154609372
phenyl-(1-sulfanylcyclohexyl)methanone
CID 151401911
(1,1-dimethoxy-2-phenylethyl)benzene;(1-hydroxycyclohexyl)-phenylmethanone
CID 157395902

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid?
The IUPAC name of 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid (CID 68918841) is 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid.
What is the SMILES notation for 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid?
The canonical SMILES for 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid is CC(CC(=O)O)(c1ccccc1)c1ccc(C(=O)C2(Br)CCCCC2)cc1.
What is the InChIKey of 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid?
The InChIKey is JIRCIXLVRQBQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrO3/c1-22(16-20(25)26,18-8-4-2-5-9-18)19-12-10-17(11-13-19)21(27)23(24)14-6-3-7-15-23/h2,4-5,8-13H,3,6-7,14-16H2,1H3,(H,25,26).
What are the key properties of 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid?
3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid has a molecular weight of 429.35 g/mol, XLogP of 5.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-bromocyclohexanecarbonyl)phenyl]-3-phenylbutanoic acid is sourced from PubChem (CID 68918841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).