3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid

C16H12O4 — CID 11043762

IUPAC3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIInChI=1S/C16H12O4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H,(H,19,20)/b9-8+
InChIKeyGTVBOLIMAPUGAJ-CMDGGOBGSA-N
MW268.27 g/mol
LogP2.99
Rot. Bonds4

About 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid

3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 11043762) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID11043762
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1cccc(/C=C/C(=O)c2ccccc2O)c1
InChIInChI=1S/C16H12O4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H,(H,19,20)/b9-8+
InChIKeyGTVBOLIMAPUGAJ-CMDGGOBGSA-N
XLogP2.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5272792
(E)-1-(2-hydroxyphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 5270542
3-[3-(4-bromo-2-fluorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 90689593
1-[2,3-bis(3-phenylprop-2-enoyl)phenyl]-3-phenylprop-2-en-1-one
CID 142713013
3-(2-bromoethenyl)benzoic acid
CID 151248021
4-hydroxy-3-[3-(3-phenylmethoxyphenyl)prop-2-enoyl]benzoic acid
CID 54348425
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
3-[(E)-3-oxo-3-(3-trimethylgermylphenyl)prop-1-enyl]benzoic acid
CID 10067649
3-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 91944332
3-[3-(3-oxo-3-phenylprop-1-enyl)phenyl]prop-2-enoic acid
CID 75076829
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 11043762) is 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1cccc(/C=C/C(=O)c2ccccc2O)c1.
What is the InChIKey of 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is GTVBOLIMAPUGAJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H12O4/c17-14-7-2-1-6-13(14)15(18)9-8-11-4-3-5-12(10-11)16(19)20/h1-10,17H,(H,19,20)/b9-8+.
What are the key properties of 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 11043762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).