(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one

C20H19ClO3 — CID 18823505

IUPAC(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)CCOc1ccc(/C=C2\Oc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-6-3-14(4-7-16)11-19-20(22)17-12-15(21)5-8-18(17)24-19/h3-8,11-13H,9-10H2,1-2H3/b19-11-
InChIKeyKKRHLDGYVAGQJW-ODLFYWEKSA-N
MW342.82 g/mol
LogP5.38
Rot. Bonds5

About (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one

(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one (PubChem CID 18823505) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
PubChem CID18823505
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one
SMILESCC(C)CCOc1ccc(/C=C2\Oc3ccc(Cl)cc3C2=O)cc1
InChIInChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-6-3-14(4-7-16)11-19-20(22)17-12-15(21)5-8-18(17)24-19/h3-8,11-13H,9-10H2,1-2H3/b19-11-
InChIKeyKKRHLDGYVAGQJW-ODLFYWEKSA-N
XLogP5.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one (CID 18823505) is (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one is CC(C)CCOc1ccc(/C=C2\Oc3ccc(Cl)cc3C2=O)cc1.
What is the InChIKey of (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one?
The InChIKey is KKRHLDGYVAGQJW-ODLFYWEKSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-13(2)9-10-23-16-6-3-14(4-7-16)11-19-20(22)17-12-15(21)5-8-18(17)24-19/h3-8,11-13H,9-10H2,1-2H3/b19-11-.
What are the key properties of (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one?
(2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one has a molecular weight of 342.82 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-chloro-2-[[4-(3-methylbutoxy)phenyl]methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 18823505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).