2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid

C15H12O5 — CID 67755657

IUPAC2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCC(=Cc1ccco1)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H12O5/c1-10(9-11-5-4-8-19-11)15(18)20-13-7-3-2-6-12(13)14(16)17/h2-9H,1H3,(H,16,17)
InChIKeyBAASZUYSKBYDIO-UHFFFAOYSA-N
MW272.26 g/mol
LogP2.99
Rot. Bonds4

About 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid

2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid (PubChem CID 67755657) has the molecular formula C15H12O5 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
PubChem CID67755657
Molecular FormulaC15H12O5
Molecular Weight272.26 g/mol
Exact Mass272.07
IUPAC Name2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid
SMILESCC(=Cc1ccco1)C(=O)Oc1ccccc1C(=O)O
InChIInChI=1S/C15H12O5/c1-10(9-11-5-4-8-19-11)15(18)20-13-7-3-2-6-12(13)14(16)17/h2-9H,1H3,(H,16,17)
InChIKeyBAASZUYSKBYDIO-UHFFFAOYSA-N
XLogP2.99
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-ethylphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756144
2-[3-(2-bromo-5-methoxyphenyl)-2-methylprop-2-enoyl]oxybenzoic acid
CID 67756319
2-acetyloxybenzoic acid;ethene
CID 67877309
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-(2-iodo-2-methylpropanoyl)oxybenzoic acid
CID 154609479
2-acetyloxybenzoic acid;(E)-but-2-enedioic acid
CID 135328306
2-[2-(2-acetyloxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 67421543
(2Z)-2-(furan-2-ylmethylidene)-3-oxobutanoic acid
CID 18595236
2-(2-phenylprop-2-enoyloxy)benzoic acid
CID 175331821
4-[[(E)-3-(furan-2-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]benzoic acid
CID 2270500
2-(2-methylprop-2-enoyloxy)benzoic acid;3-(2-methylprop-2-enoyloxy)benzoic acid
CID 118071852
2-(furan-2-ylmethoxy)benzoic acid
CID 28604768

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid (CID 67755657) is 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid is CC(=Cc1ccco1)C(=O)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid?
The InChIKey is BAASZUYSKBYDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O5/c1-10(9-11-5-4-8-19-11)15(18)20-13-7-3-2-6-12(13)14(16)17/h2-9H,1H3,(H,16,17).
What are the key properties of 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid?
2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(furan-2-yl)-2-methylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 67755657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).