5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid

C14H12O5 — CID 169480947

IUPAC5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
SMILESCCOC(=O)C=Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H12O5/c1-2-18-13(15)6-4-9-3-5-11-10(7-9)8-12(19-11)14(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyAVIWTCJMBCOHHD-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.71
Rot. Bonds4

About 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid

5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid (PubChem CID 169480947) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
PubChem CID169480947
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid
SMILESCCOC(=O)C=Cc1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H12O5/c1-2-18-13(15)6-4-9-3-5-11-10(7-9)8-12(19-11)14(16)17/h3-8H,2H2,1H3,(H,16,17)
InChIKeyAVIWTCJMBCOHHD-UHFFFAOYSA-N
XLogP2.71
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
5-[(E)-3-ethoxy-3-oxoprop-1-enyl]furan-2-carboxylic acid
CID 14929374
5-[(2-ethoxy-2-oxoethyl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 65293419
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785
ethyl 3-(2-methylquinolin-6-yl)prop-2-enoate
CID 169480915
6-(3-methoxy-3-oxoprop-1-enyl)-4-oxochromene-2-carboxylic acid
CID 169479732
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
5-(2-oxopropoxy)-1-benzofuran-2-carboxylic acid
CID 169229514
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid (CID 169480947) is 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid is CCOC(=O)C=Cc1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is AVIWTCJMBCOHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-2-18-13(15)6-4-9-3-5-11-10(7-9)8-12(19-11)14(16)17/h3-8H,2H2,1H3,(H,16,17).
What are the key properties of 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid?
5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxy-3-oxoprop-1-enyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 169480947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).