ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate

C15H16O4 — CID 162719034

IUPACethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccc2c(c1)CCO2)C(C)=O
InChIInChI=1S/C15H16O4/c1-3-18-15(17)13(10(2)16)9-11-4-5-14-12(8-11)6-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBOSZLJGODVQNKU-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.16
Rot. Bonds4

About ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate

ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate (PubChem CID 162719034) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
PubChem CID162719034
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate
SMILESCCOC(=O)C(=Cc1ccc2c(c1)CCO2)C(C)=O
InChIInChI=1S/C15H16O4/c1-3-18-15(17)13(10(2)16)9-11-4-5-14-12(8-11)6-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3
InChIKeyBOSZLJGODVQNKU-UHFFFAOYSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(2,3-dihydro-1-benzofuran-5-yl)but-3-enoate
CID 170796261
propyl 3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 112725026
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
ethyl (2Z)-2-[(4-bromophenyl)methylidene]-3-oxobutanoate
CID 5388614
ethyl 2-acetyloxy-2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 54458812
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 6019202
ethyl (2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
CID 5388605
ethyl (2Z)-2-[(3-fluorophenyl)methylidene]-3-oxobutanoate
CID 5388615
5-(2-nitropent-1-enyl)-2,3-dihydro-1-benzofuran
CID 54071203
ethyl (2E)-2-[(3,5-difluorophenyl)methylidene]-3-oxobutanoate
CID 10083633
N-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enyl]acetamide
CID 169465576
diethyl 1-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 86291835

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate?
The IUPAC name of ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate (CID 162719034) is ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate.
What is the SMILES notation for ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate?
The canonical SMILES for ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate is CCOC(=O)C(=Cc1ccc2c(c1)CCO2)C(C)=O.
What is the InChIKey of ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate?
The InChIKey is BOSZLJGODVQNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-18-15(17)13(10(2)16)9-11-4-5-14-12(8-11)6-7-19-14/h4-5,8-9H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate?
ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate has a molecular weight of 260.29 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,3-dihydro-1-benzofuran-5-ylmethylidene)-3-oxobutanoate is sourced from PubChem (CID 162719034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).