2,5-dihydroxy-4-(1-phenylethyl)benzoic acid

C15H14O4 — CID 21413983

IUPAC2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
SMILESCC(c1ccccc1)c1cc(O)c(C(=O)O)cc1O
InChIInChI=1S/C15H14O4/c1-9(10-5-3-2-4-6-10)11-7-14(17)12(15(18)19)8-13(11)16/h2-9,16-17H,1H3,(H,18,19)
InChIKeyCJWXYNSUJIOZMJ-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.95
Rot. Bonds3

About 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid

2,5-dihydroxy-4-(1-phenylethyl)benzoic acid (PubChem CID 21413983) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
PubChem CID21413983
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name2,5-dihydroxy-4-(1-phenylethyl)benzoic acid
SMILESCC(c1ccccc1)c1cc(O)c(C(=O)O)cc1O
InChIInChI=1S/C15H14O4/c1-9(10-5-3-2-4-6-10)11-7-14(17)12(15(18)19)8-13(11)16/h2-9,16-17H,1H3,(H,18,19)
InChIKeyCJWXYNSUJIOZMJ-UHFFFAOYSA-N
XLogP2.95
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-(1-phenylethyl)benzoic acid
CID 11402235
5-bromo-2-hydroxy-3-(1-phenylethyl)benzoic acid
CID 19602303
2-hydroxy-3-[1-[4-(1-phenylethyl)phenyl]ethyl]benzoic acid
CID 19033709
2-hydroxy-3,4-bis(1-phenylethyl)benzoic acid
CID 14454114
4-(1-phenylethyl)benzene-1,3-diol
CID 11171903
4-[(1R)-1-phenylethyl]benzene-1,3-diol
CID 139072584
5-[1-(2,5-dihydroxyphenyl)ethyl]-2-hydroxybenzoic acid
CID 90285728
2,5-dihydroxy-4-phenylbenzoic acid
CID 154086756
aluminum tris(2-carboxy-4,6-bis(1-phenylethyl)phenolate)
CID 173457169
4-fluoro-2-(1-phenylethyl)phenol
CID 83382544
4-hydroxy-2-methyl-5-(1-phenylethyl)benzenesulfonic acid
CID 19033725
6-(1-phenylethyl)-1,3-benzodioxol-5-ol
CID 13035012

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid?
The IUPAC name of 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid (CID 21413983) is 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid.
What is the SMILES notation for 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid?
The canonical SMILES for 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid is CC(c1ccccc1)c1cc(O)c(C(=O)O)cc1O.
What is the InChIKey of 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid?
The InChIKey is CJWXYNSUJIOZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-9(10-5-3-2-4-6-10)11-7-14(17)12(15(18)19)8-13(11)16/h2-9,16-17H,1H3,(H,18,19).
What are the key properties of 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid?
2,5-dihydroxy-4-(1-phenylethyl)benzoic acid has a molecular weight of 258.27 g/mol, XLogP of 2.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-4-(1-phenylethyl)benzoic acid is sourced from PubChem (CID 21413983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).