2-(4-benzoyloxybenzoyl)prop-2-enoic acid

C17H12O5 — CID 141307412

IUPAC2-(4-benzoyloxybenzoyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H12O5/c1-11(16(19)20)15(18)12-7-9-14(10-8-12)22-17(21)13-5-3-2-4-6-13/h2-10H,1H2,(H,19,20)
InChIKeyIEJNCWYGMUAZPR-UHFFFAOYSA-N
MW296.28 g/mol
LogP2.73
Rot. Bonds5

About 2-(4-benzoyloxybenzoyl)prop-2-enoic acid

2-(4-benzoyloxybenzoyl)prop-2-enoic acid (PubChem CID 141307412) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-(4-benzoyloxybenzoyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-benzoyloxybenzoyl)prop-2-enoic acid
PubChem CID141307412
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Name2-(4-benzoyloxybenzoyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C17H12O5/c1-11(16(19)20)15(18)12-7-9-14(10-8-12)22-17(21)13-5-3-2-4-6-13/h2-10H,1H2,(H,19,20)
InChIKeyIEJNCWYGMUAZPR-UHFFFAOYSA-N
XLogP2.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
(4-fluorophenyl) 4-benzoyloxybenzoate
CID 20782791
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
1-(4-methoxyphenyl)-2-methylidene-3-phenylpropane-1,3-dione
CID 15785953
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
[4-(phenoxymethoxy)phenyl] benzoate
CID 20724331
[4-(N-(4-benzoyloxyphenyl)anilino)phenyl] benzoate
CID 163872416
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
(1-methylpyridin-1-ium-4-yl) benzoate
CID 10042923
phenyl benzoate;sulfuryl dichloride
CID 162241119
(Z)-but-2-enedioic acid;phenyl benzoate
CID 172830010

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoyloxybenzoyl)prop-2-enoic acid?
The IUPAC name of 2-(4-benzoyloxybenzoyl)prop-2-enoic acid (CID 141307412) is 2-(4-benzoyloxybenzoyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-benzoyloxybenzoyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-benzoyloxybenzoyl)prop-2-enoic acid is C=C(C(=O)O)C(=O)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-(4-benzoyloxybenzoyl)prop-2-enoic acid?
The InChIKey is IEJNCWYGMUAZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O5/c1-11(16(19)20)15(18)12-7-9-14(10-8-12)22-17(21)13-5-3-2-4-6-13/h2-10H,1H2,(H,19,20).
What are the key properties of 2-(4-benzoyloxybenzoyl)prop-2-enoic acid?
2-(4-benzoyloxybenzoyl)prop-2-enoic acid has a molecular weight of 296.28 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoyloxybenzoyl)prop-2-enoic acid is sourced from PubChem (CID 141307412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).