2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid

C17H14O4 — CID 67766519

IUPAC2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
SMILESC=CCc1ccc(C(=O)c2ccccc2C(=O)O)cc1O
InChIInChI=1S/C17H14O4/c1-2-5-11-8-9-12(10-15(11)18)16(19)13-6-3-4-7-14(13)17(20)21/h2-4,6-10,18H,1,5H2,(H,20,21)
InChIKeyXCAAWBHTHULNFX-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid

2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid (PubChem CID 67766519) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
PubChem CID67766519
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
SMILESC=CCc1ccc(C(=O)c2ccccc2C(=O)O)cc1O
InChIInChI=1S/C17H14O4/c1-2-5-11-8-9-12(10-15(11)18)16(19)13-6-3-4-7-14(13)17(20)21/h2-4,6-10,18H,1,5H2,(H,20,21)
InChIKeyXCAAWBHTHULNFX-UHFFFAOYSA-N
XLogP3.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylbenzoic acid
CID 2752991
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
(2-hydroxyphenyl)-(2-prop-2-enylphenyl)methanone
CID 70545684
4-hydroxy-3-prop-2-enylbenzoic acid;zinc
CID 67875987
[5-(2-carboxybenzoyl)-2-hydroxyphenyl]-oxoazanium
CID 142113442
3-benzyl-4-prop-2-enylphthalic acid
CID 66633539
2-(3-tert-butyl-4-hydroxybenzoyl)benzoic acid
CID 139838866
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
2-(3,4-dichlorobenzoyl)benzoic acid
CID 793356
methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
CID 21450289

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid?
The IUPAC name of 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid (CID 67766519) is 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid.
What is the SMILES notation for 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid?
The canonical SMILES for 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid is C=CCc1ccc(C(=O)c2ccccc2C(=O)O)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid?
The InChIKey is XCAAWBHTHULNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-2-5-11-8-9-12(10-15(11)18)16(19)13-6-3-4-7-14(13)17(20)21/h2-4,6-10,18H,1,5H2,(H,20,21).
What are the key properties of 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid?
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid is sourced from PubChem (CID 67766519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).