4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid

C21H25BrO3 — CID 174335614

IUPAC4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
SMILESCC(CCC(=O)O)c1ccc(OCCCCBr)c(-c2ccccc2)c1
InChIInChI=1S/C21H25BrO3/c1-16(9-12-21(23)24)18-10-11-20(25-14-6-5-13-22)19(15-18)17-7-3-2-4-8-17/h2-4,7-8,10-11,15-16H,5-6,9,12-14H2,1H3,(H,23,24)
InChIKeyFYHFOXNJVQJURG-UHFFFAOYSA-N
MW405.33 g/mol
LogP5.88
Rot. Bonds10

About 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid

4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid (PubChem CID 174335614) has the molecular formula C21H25BrO3 and a molecular weight of 405.33 g/mol. Its IUPAC name is 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid.

Molecular Properties

Compound Name4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
PubChem CID174335614
Molecular FormulaC21H25BrO3
Molecular Weight405.33 g/mol
Exact Mass404.10
IUPAC Name4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid
SMILESCC(CCC(=O)O)c1ccc(OCCCCBr)c(-c2ccccc2)c1
InChIInChI=1S/C21H25BrO3/c1-16(9-12-21(23)24)18-10-11-20(25-14-6-5-13-22)19(15-18)17-7-3-2-4-8-17/h2-4,7-8,10-11,15-16H,5-6,9,12-14H2,1H3,(H,23,24)
InChIKeyFYHFOXNJVQJURG-UHFFFAOYSA-N
XLogP5.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.33
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
CID 22616580
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
4-[4-(hydroxymethyl)phenyl]pentanoic acid
CID 172883512
5-[2-[5-[4-acetyl-2-(1-hydroxypropan-2-yl)phenoxy]pentoxy]phenyl]nonanedioic acid
CID 70449433
4-(6-methoxynaphthalen-2-yl)pentanoic acid
CID 113306207
(3S)-3-amino-3-(4-methoxy-3-phenylphenyl)propanoic acid
CID 135366641
1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
CID 174695302
3-ethoxy-4-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 20986005
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
3-(4-butoxyazulen-6-yl)-N-hydroxybutanamide
CID 57077647
1-(4-methoxy-3-phenylphenyl)ethanol
CID 117328991

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid?
The IUPAC name of 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid (CID 174335614) is 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid.
What is the SMILES notation for 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid?
The canonical SMILES for 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid is CC(CCC(=O)O)c1ccc(OCCCCBr)c(-c2ccccc2)c1.
What is the InChIKey of 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid?
The InChIKey is FYHFOXNJVQJURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO3/c1-16(9-12-21(23)24)18-10-11-20(25-14-6-5-13-22)19(15-18)17-7-3-2-4-8-17/h2-4,7-8,10-11,15-16H,5-6,9,12-14H2,1H3,(H,23,24).
What are the key properties of 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid?
4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid has a molecular weight of 405.33 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromobutoxy)-3-phenylphenyl]pentanoic acid is sourced from PubChem (CID 174335614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).