4-(1-hydroxy-4-phenylbutyl)benzoic acid

C17H18O3 — CID 14816598

IUPAC4-(1-hydroxy-4-phenylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-16(8-4-7-13-5-2-1-3-6-13)14-9-11-15(12-10-14)17(19)20/h1-3,5-6,9-12,16,18H,4,7-8H2,(H,19,20)
InChIKeyLBTUJOWKAXVMRB-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.44
Rot. Bonds6

About 4-(1-hydroxy-4-phenylbutyl)benzoic acid

4-(1-hydroxy-4-phenylbutyl)benzoic acid (PubChem CID 14816598) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-(1-hydroxy-4-phenylbutyl)benzoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-4-phenylbutyl)benzoic acid
PubChem CID14816598
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Name4-(1-hydroxy-4-phenylbutyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)CCCc2ccccc2)cc1
InChIInChI=1S/C17H18O3/c18-16(8-4-7-13-5-2-1-3-6-13)14-9-11-15(12-10-14)17(19)20/h1-3,5-6,9-12,16,18H,4,7-8H2,(H,19,20)
InChIKeyLBTUJOWKAXVMRB-UHFFFAOYSA-N
XLogP3.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1-carboxy-4-phenylbutyl)benzoic acid
CID 82136611
1-hydroxy-3-[4-(1-hydroxy-4-phenylbutyl)phenyl]propan-2-one
CID 159570078
4-[3-(4-chlorophenyl)-1-hydroxypropyl]benzoic acid
CID 134304846
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
(1R)-1,3-diphenylpropan-1-ol
CID 11845542
4-(4-tert-butylphenyl)-1-phenylbutan-1-ol
CID 64513068
4-(3-phenylpropylsulfanyl)benzoic acid
CID 22487003
1-(3,4-dimethylphenyl)-4-phenylbutan-1-ol
CID 65148452
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
1-(3,5-dibromophenyl)-4-phenylbutan-1-ol
CID 107978286
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
(2S)-2,5-diphenylpentanoic acid
CID 7054365

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-4-phenylbutyl)benzoic acid?
The IUPAC name of 4-(1-hydroxy-4-phenylbutyl)benzoic acid (CID 14816598) is 4-(1-hydroxy-4-phenylbutyl)benzoic acid.
What is the SMILES notation for 4-(1-hydroxy-4-phenylbutyl)benzoic acid?
The canonical SMILES for 4-(1-hydroxy-4-phenylbutyl)benzoic acid is O=C(O)c1ccc(C(O)CCCc2ccccc2)cc1.
What is the InChIKey of 4-(1-hydroxy-4-phenylbutyl)benzoic acid?
The InChIKey is LBTUJOWKAXVMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c18-16(8-4-7-13-5-2-1-3-6-13)14-9-11-15(12-10-14)17(19)20/h1-3,5-6,9-12,16,18H,4,7-8H2,(H,19,20).
What are the key properties of 4-(1-hydroxy-4-phenylbutyl)benzoic acid?
4-(1-hydroxy-4-phenylbutyl)benzoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-4-phenylbutyl)benzoic acid is sourced from PubChem (CID 14816598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).