(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one

C17H13ClO2 — CID 163322912

IUPAC(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one
SMILESCc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccccc1)O2
InChIInChI=1S/C17H13ClO2/c1-10-8-13-15(11(2)16(10)18)17(19)14(20-13)9-12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-
InChIKeyQAKKMLDDSDXEDK-ZROIWOOFSA-N
MW284.74 g/mol
LogP4.57
Rot. Bonds1

About (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one

(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one (PubChem CID 163322912) has the molecular formula C17H13ClO2 and a molecular weight of 284.74 g/mol. Its IUPAC name is (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one
PubChem CID163322912
Molecular FormulaC17H13ClO2
Molecular Weight284.74 g/mol
Exact Mass284.06
IUPAC Name(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one
SMILESCc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccccc1)O2
InChIInChI=1S/C17H13ClO2/c1-10-8-13-15(11(2)16(10)18)17(19)14(20-13)9-12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-
InChIKeyQAKKMLDDSDXEDK-ZROIWOOFSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 54.57
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-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one (CID 163322912) is (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one is Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccccc1)O2.
What is the InChIKey of (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one?
The InChIKey is QAKKMLDDSDXEDK-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H13ClO2/c1-10-8-13-15(11(2)16(10)18)17(19)14(20-13)9-12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-.
What are the key properties of (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one?
(2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one has a molecular weight of 284.74 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-5-chloro-4,6-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 163322912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).