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

C16H12O4 — CID 5272792

IUPAC4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C16H12O4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H,(H,19,20)/b10-7+
InChIKeyJOALTNNELYVHQD-JXMROGBWSA-N
MW268.27 g/mol
LogP2.99
Rot. Bonds4

About 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid

4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (PubChem CID 5272792) has the molecular formula C16H12O4 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
PubChem CID5272792
Molecular FormulaC16H12O4
Molecular Weight268.27 g/mol
Exact Mass268.07
IUPAC Name4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
SMILESO=C(O)c1ccc(/C=C/C(=O)c2ccccc2O)cc1
InChIInChI=1S/C16H12O4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H,(H,19,20)/b10-7+
InChIKeyJOALTNNELYVHQD-JXMROGBWSA-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

1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
3-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 11043762
4-(3-oxo-3-phenylprop-1-enyl)benzoic acid;hydrochloride
CID 70593745
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]benzoic acid
CID 127260328
(E)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-en-1-one
CID 155677993
4-[3-(2,4-dichlorophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 5227575
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
CID 174464147
3-[4-hydroxy-3-(3-phenylprop-2-enoyl)phenyl]prop-2-enoic acid
CID 54370841
4-[(E)-3-(2-hydroxy-3,5-dimethylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 7212866
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
1,3-bis(4-hydroxyphenyl)prop-2-en-1-one;3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
CID 67873183
(E)-1-(2-hydroxyphenyl)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-en-1-one
CID 71749251

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid (CID 5272792) is 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is O=C(O)c1ccc(/C=C/C(=O)c2ccccc2O)cc1.
What is the InChIKey of 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
The InChIKey is JOALTNNELYVHQD-JXMROGBWSA-N. The full InChI is InChI=1S/C16H12O4/c17-14-4-2-1-3-13(14)15(18)10-7-11-5-8-12(9-6-11)16(19)20/h1-10,17H,(H,19,20)/b10-7+.
What are the key properties of 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid?
4-[(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 4-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]benzoic acid is sourced from PubChem (CID 5272792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).