4-chloro-3-phenacylidene-2-benzofuran-1-one

C16H9ClO3 — CID 54013212

IUPAC4-chloro-3-phenacylidene-2-benzofuran-1-one
SMILESO=C(C=C1OC(=O)c2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C16H9ClO3/c17-12-8-4-7-11-15(12)14(20-16(11)19)9-13(18)10-5-2-1-3-6-10/h1-9H
InChIKeyKTVFQIYCOOKKPO-UHFFFAOYSA-N
MW284.70 g/mol
LogP3.73
Rot. Bonds2

About 4-chloro-3-phenacylidene-2-benzofuran-1-one

4-chloro-3-phenacylidene-2-benzofuran-1-one (PubChem CID 54013212) has the molecular formula C16H9ClO3 and a molecular weight of 284.70 g/mol. Its IUPAC name is 4-chloro-3-phenacylidene-2-benzofuran-1-one.

Molecular Properties

Compound Name4-chloro-3-phenacylidene-2-benzofuran-1-one
PubChem CID54013212
Molecular FormulaC16H9ClO3
Molecular Weight284.70 g/mol
Exact Mass284.02
IUPAC Name4-chloro-3-phenacylidene-2-benzofuran-1-one
SMILESO=C(C=C1OC(=O)c2cccc(Cl)c21)c1ccccc1
InChIInChI=1S/C16H9ClO3/c17-12-8-4-7-11-15(12)14(20-16(11)19)9-13(18)10-5-2-1-3-6-10/h1-9H
InChIKeyKTVFQIYCOOKKPO-UHFFFAOYSA-N
XLogP3.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 53.73
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 4-chloro-3-phenacylidene-2-benzofuran-1-one?
The IUPAC name of 4-chloro-3-phenacylidene-2-benzofuran-1-one (CID 54013212) is 4-chloro-3-phenacylidene-2-benzofuran-1-one.
What is the SMILES notation for 4-chloro-3-phenacylidene-2-benzofuran-1-one?
The canonical SMILES for 4-chloro-3-phenacylidene-2-benzofuran-1-one is O=C(C=C1OC(=O)c2cccc(Cl)c21)c1ccccc1.
What is the InChIKey of 4-chloro-3-phenacylidene-2-benzofuran-1-one?
The InChIKey is KTVFQIYCOOKKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClO3/c17-12-8-4-7-11-15(12)14(20-16(11)19)9-13(18)10-5-2-1-3-6-10/h1-9H.
What are the key properties of 4-chloro-3-phenacylidene-2-benzofuran-1-one?
4-chloro-3-phenacylidene-2-benzofuran-1-one has a molecular weight of 284.70 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-phenacylidene-2-benzofuran-1-one is sourced from PubChem (CID 54013212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).