3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

C18H14O4 — CID 13319807

IUPAC3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESCCc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H14O4/c1-2-11-6-7-15-14(9-11)17(19)16(22-15)10-12-4-3-5-13(8-12)18(20)21/h3-10H,2H2,1H3,(H,20,21)/b16-10-
InChIKeyGHWBIZJJJGHWBW-YBEGLDIGSA-N
MW294.31 g/mol
LogP3.56
Rot. Bonds3

About 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid

3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (PubChem CID 13319807) has the molecular formula C18H14O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
PubChem CID13319807
Molecular FormulaC18H14O4
Molecular Weight294.31 g/mol
Exact Mass294.09
IUPAC Name3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid
SMILESCCc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)O)c1)O2
InChIInChI=1S/C18H14O4/c1-2-11-6-7-15-14(9-11)17(19)16(22-15)10-12-4-3-5-13(8-12)18(20)21/h3-10H,2H2,1H3,(H,20,21)/b16-10-
InChIKeyGHWBIZJJJGHWBW-YBEGLDIGSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 53.56
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 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The IUPAC name of 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid (CID 13319807) is 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid.
What is the SMILES notation for 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The canonical SMILES for 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is CCc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)O)c1)O2.
What is the InChIKey of 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
The InChIKey is GHWBIZJJJGHWBW-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H14O4/c1-2-11-6-7-15-14(9-11)17(19)16(22-15)10-12-4-3-5-13(8-12)18(20)21/h3-10H,2H2,1H3,(H,20,21)/b16-10-.
What are the key properties of 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid?
3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid has a molecular weight of 294.31 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-(5-ethyl-3-oxo-1-benzofuran-2-ylidene)methyl]benzoic acid is sourced from PubChem (CID 13319807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).