4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid

C16H12O3 — CID 19705966

IUPAC4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C16H12O3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10,15,17H,(H,18,19)
InChIKeyNVJMDWMKGXRNPW-UHFFFAOYSA-N
MW252.27 g/mol
LogP2.47
Rot. Bonds2

About 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid

4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid (PubChem CID 19705966) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid.

Molecular Properties

Compound Name4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
PubChem CID19705966
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid
SMILESO=C(O)c1ccc(C(O)C#Cc2ccccc2)cc1
InChIInChI=1S/C16H12O3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10,15,17H,(H,18,19)
InChIKeyNVJMDWMKGXRNPW-UHFFFAOYSA-N
XLogP2.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-hydroxy-3-phenylprop-2-ynyl)phenyl]ethanone
CID 57326352
1-[4-[(hydroxyamino)methyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 19018202
(1R)-1-[2-[(1R)-1-hydroxy-3-phenylprop-2-ynyl]phenyl]-3-phenylprop-2-yn-1-ol
CID 95988930
(1S)-1-(furan-3-yl)-3-phenylprop-2-yn-1-ol
CID 11579298
1-phenyl-3-(4-piperidin-1-ylphenyl)prop-2-yn-1-ol
CID 69128866
4-[3-[4,4-bis(methylsulfanyl)-2,3-dihydrochromen-7-yl]-3-hydroxyprop-1-ynyl]benzoic acid
CID 56988064
1-(3-tert-butyl-4-pyrrolidin-1-ylphenyl)-3-phenylprop-2-yn-1-ol
CID 90918252
4-hydroxy-4-phenylbut-2-ynoic acid
CID 71381701
3-(1,5-diphenylpenta-1,4-diyn-3-yl)pentane-2,4-dione
CID 134843042
3-[3-carboxy-5-(2-phenylethynyl)phenyl]-5-(2-phenylethynyl)benzoic acid
CID 22140195
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830
4-(2-carboxyethynyl)benzoic acid
CID 11106139

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid?
The IUPAC name of 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid (CID 19705966) is 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid.
What is the SMILES notation for 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid?
The canonical SMILES for 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid is O=C(O)c1ccc(C(O)C#Cc2ccccc2)cc1.
What is the InChIKey of 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid?
The InChIKey is NVJMDWMKGXRNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c17-15(11-6-12-4-2-1-3-5-12)13-7-9-14(10-8-13)16(18)19/h1-5,7-10,15,17H,(H,18,19).
What are the key properties of 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid?
4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.47, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-phenylprop-2-ynyl)benzoic acid is sourced from PubChem (CID 19705966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).