3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid

C16H14O4 — CID 73456144

IUPAC3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2cccc(C(O)O)c2)c1
InChIInChI=1S/C16H14O4/c17-15(18)13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(19)20/h1-10,15,17-18H,(H,19,20)
InChIKeyPKSXXTQUBNQPDH-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.54
Rot. Bonds4

About 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid

3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid (PubChem CID 73456144) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
PubChem CID73456144
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2cccc(C(O)O)c2)c1
InChIInChI=1S/C16H14O4/c17-15(18)13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(19)20/h1-10,15,17-18H,(H,19,20)
InChIKeyPKSXXTQUBNQPDH-UHFFFAOYSA-N
XLogP2.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
3-(2-bromoethenyl)benzoic acid
CID 151248021
(3-prop-1-enylphenyl)methanediol
CID 70232572
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
3-(2-methoxyethenyl)benzoic acid
CID 70467435
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
benzene-1,3-dicarboxylic acid;styrene
CID 159798879
3-formylbenzoic acid;methanol
CID 142242456
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
3-[(Z)-2-[3-(2,2-dimethylpropanoylamino)phenyl]ethenyl]benzoic acid
CID 102374289
3-[(E)-2-(1,3-thiazol-4-yl)ethenyl]benzoic acid
CID 155479518
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
CID 70566086

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid?
The IUPAC name of 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid (CID 73456144) is 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid?
The canonical SMILES for 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid is O=C(O)c1cccc(C=Cc2cccc(C(O)O)c2)c1.
What is the InChIKey of 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid?
The InChIKey is PKSXXTQUBNQPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)13-5-1-3-11(9-13)7-8-12-4-2-6-14(10-12)16(19)20/h1-10,15,17-18H,(H,19,20).
What are the key properties of 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid?
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid is sourced from PubChem (CID 73456144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).