(E)-4-(1-benzofuran-3-yl)but-2-enoic acid

C12H10O3 — CID 116866079

IUPAC(E)-4-(1-benzofuran-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1coc2ccccc12
InChIInChI=1S/C12H10O3/c13-12(14)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-3,5-8H,4H2,(H,13,14)/b7-3+
InChIKeyOJHJQTXPEVNLCF-XVNBXDOJSA-N
MW202.21 g/mol
LogP2.62
Rot. Bonds3

About (E)-4-(1-benzofuran-3-yl)but-2-enoic acid

(E)-4-(1-benzofuran-3-yl)but-2-enoic acid (PubChem CID 116866079) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is (E)-4-(1-benzofuran-3-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-benzofuran-3-yl)but-2-enoic acid
PubChem CID116866079
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name(E)-4-(1-benzofuran-3-yl)but-2-enoic acid
SMILESO=C(O)/C=C/Cc1coc2ccccc12
InChIInChI=1S/C12H10O3/c13-12(14)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-3,5-8H,4H2,(H,13,14)/b7-3+
InChIKeyOJHJQTXPEVNLCF-XVNBXDOJSA-N
XLogP2.62
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-benzofuran-3-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1-benzofuran-3-yl)but-2-enoic acid (CID 116866079) is (E)-4-(1-benzofuran-3-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1-benzofuran-3-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1-benzofuran-3-yl)but-2-enoic acid is O=C(O)/C=C/Cc1coc2ccccc12.
What is the InChIKey of (E)-4-(1-benzofuran-3-yl)but-2-enoic acid?
The InChIKey is OJHJQTXPEVNLCF-XVNBXDOJSA-N. The full InChI is InChI=1S/C12H10O3/c13-12(14)7-3-4-9-8-15-11-6-2-1-5-10(9)11/h1-3,5-8H,4H2,(H,13,14)/b7-3+.
What are the key properties of (E)-4-(1-benzofuran-3-yl)but-2-enoic acid?
(E)-4-(1-benzofuran-3-yl)but-2-enoic acid has a molecular weight of 202.21 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-benzofuran-3-yl)but-2-enoic acid is sourced from PubChem (CID 116866079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).