(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one

C15H13ClO2 — CID 13145296

IUPAC(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESO=C1C2=C(CCCC2)O/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h5-9H,1-4H2/b14-9-
InChIKeyPUPMDUNBHOCZNN-ZROIWOOFSA-N
MW260.72 g/mol
LogP4.11
Rot. Bonds1

About (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one

(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one (PubChem CID 13145296) has the molecular formula C15H13ClO2 and a molecular weight of 260.72 g/mol. Its IUPAC name is (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one
PubChem CID13145296
Molecular FormulaC15H13ClO2
Molecular Weight260.72 g/mol
Exact Mass260.06
IUPAC Name(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one
SMILESO=C1C2=C(CCCC2)O/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H13ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h5-9H,1-4H2/b14-9-
InChIKeyPUPMDUNBHOCZNN-ZROIWOOFSA-N
XLogP4.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one (CID 13145296) is (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one is O=C1C2=C(CCCC2)O/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one?
The InChIKey is PUPMDUNBHOCZNN-ZROIWOOFSA-N. The full InChI is InChI=1S/C15H13ClO2/c16-11-7-5-10(6-8-11)9-14-15(17)12-3-1-2-4-13(12)18-14/h5-9H,1-4H2/b14-9-.
What are the key properties of (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one?
(2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one has a molecular weight of 260.72 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydro-1-benzofuran-3-one is sourced from PubChem (CID 13145296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).