(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid

C12H10O4 — CID 169219622

IUPAC(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H10O4/c1-7(4-11(13)14)8-2-3-10-9(5-8)6-16-12(10)15/h2-5H,6H2,1H3,(H,13,14)/b7-4-
InChIKeyQCSMKVUQOLDONF-DAXSKMNVSA-N
MW218.21 g/mol
LogP1.84
Rot. Bonds2

About (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid

(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid (PubChem CID 169219622) has the molecular formula C12H10O4 and a molecular weight of 218.21 g/mol. Its IUPAC name is (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid
PubChem CID169219622
Molecular FormulaC12H10O4
Molecular Weight218.21 g/mol
Exact Mass218.06
IUPAC Name(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C12H10O4/c1-7(4-11(13)14)8-2-3-10-9(5-8)6-16-12(10)15/h2-5H,6H2,1H3,(H,13,14)/b7-4-
InChIKeyQCSMKVUQOLDONF-DAXSKMNVSA-N
XLogP1.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.84
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid?
The IUPAC name of (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid (CID 169219622) is (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid?
The canonical SMILES for (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid is C/C(=C/C(=O)O)c1ccc2c(c1)COC2=O.
What is the InChIKey of (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid?
The InChIKey is QCSMKVUQOLDONF-DAXSKMNVSA-N. The full InChI is InChI=1S/C12H10O4/c1-7(4-11(13)14)8-2-3-10-9(5-8)6-16-12(10)15/h2-5H,6H2,1H3,(H,13,14)/b7-4-.
What are the key properties of (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid?
(Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid has a molecular weight of 218.21 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-oxo-3H-2-benzofuran-5-yl)but-2-enoic acid is sourced from PubChem (CID 169219622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).