(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate

C17H11ClO4 — CID 46944676

IUPAC(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C17H11ClO4/c18-13-3-1-2-11(8-13)4-7-16(19)21-14-5-6-15-12(9-14)10-17(20)22-15/h1-9H,10H2/b7-4+
InChIKeyUBATUJVMRBXIHP-QPJJXVBHSA-N
MW314.72 g/mol
LogP3.42
Rot. Bonds3

About (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate

(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate (PubChem CID 46944676) has the molecular formula C17H11ClO4 and a molecular weight of 314.72 g/mol. Its IUPAC name is (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate
PubChem CID46944676
Molecular FormulaC17H11ClO4
Molecular Weight314.72 g/mol
Exact Mass314.03
IUPAC Name(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2
InChIInChI=1S/C17H11ClO4/c18-13-3-1-2-11(8-13)4-7-16(19)21-14-5-6-15-12(9-14)10-17(20)22-15/h1-9H,10H2/b7-4+
InChIKeyUBATUJVMRBXIHP-QPJJXVBHSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate?
The IUPAC name of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate (CID 46944676) is (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate?
The canonical SMILES for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate is O=C(/C=C/c1cccc(Cl)c1)Oc1ccc2c(c1)CC(=O)O2.
What is the InChIKey of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate?
The InChIKey is UBATUJVMRBXIHP-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H11ClO4/c18-13-3-1-2-11(8-13)4-7-16(19)21-14-5-6-15-12(9-14)10-17(20)22-15/h1-9H,10H2/b7-4+.
What are the key properties of (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate?
(2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate has a molecular weight of 314.72 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3H-1-benzofuran-5-yl) (E)-3-(3-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 46944676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).