(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid

C12H10O4 — CID 56964356

IUPAC(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
SMILESCOc1cc2ccoc2cc1/C=C/C(=O)O
InChIInChI=1S/C12H10O4/c1-15-10-6-9-4-5-16-11(9)7-8(10)2-3-12(13)14/h2-7H,1H3,(H,13,14)/b3-2+
InChIKeyOGPPYEWGUGMXAG-NSCUHMNNSA-N
MW218.21 g/mol
LogP2.54
Rot. Bonds3

About (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid

(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid (PubChem CID 56964356) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
PubChem CID56964356
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid
SMILESCOc1cc2ccoc2cc1/C=C/C(=O)O
InChIInChI=1S/C12H10O4/c1-15-10-6-9-4-5-16-11(9)7-8(10)2-3-12(13)14/h2-7H,1H3,(H,13,14)/b3-2+
InChIKeyOGPPYEWGUGMXAG-NSCUHMNNSA-N
XLogP2.54
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
3-(5-bromo-2,4-dimethoxyphenyl)prop-2-enoic acid
CID 876360
3-hydroxy-1-(6-methoxy-1-benzofuran-5-yl)-3-phenylprop-2-en-1-one
CID 71424935
(E)-3-(2-methylfuran-3-yl)prop-2-enoic acid
CID 12735591
3-(2-fluoro-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 53403843
(E)-3-(2-bromo-4,5-dimethoxyphenyl)prop-2-enoic acid
CID 735828
3-(2,4-dihydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 25201765
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
(E)-3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-enoic acid
CID 153427172
3-[2-methoxy-5-[3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-enoic acid
CID 3068102
(E)-3-[2-methoxy-5-(methylsulfamoyl)phenyl]prop-2-enoic acid
CID 94231081

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid (CID 56964356) is (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid is COc1cc2ccoc2cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid?
The InChIKey is OGPPYEWGUGMXAG-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10O4/c1-15-10-6-9-4-5-16-11(9)7-8(10)2-3-12(13)14/h2-7H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid?
(E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methoxy-1-benzofuran-6-yl)prop-2-enoic acid is sourced from PubChem (CID 56964356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).