3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one

C18H15ClO4 — CID 3533447

IUPAC3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
SMILESCOc1cc(C=C2COc3ccccc3C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H15ClO4/c1-21-16-9-11(8-14(19)18(16)22-2)7-12-10-23-15-6-4-3-5-13(15)17(12)20/h3-9H,10H2,1-2H3
InChIKeyZIQPVTFBXRCBPH-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.02
Rot. Bonds3

About 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one

3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one (PubChem CID 3533447) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
PubChem CID3533447
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one
SMILESCOc1cc(C=C2COc3ccccc3C2=O)cc(Cl)c1OC
InChIInChI=1S/C18H15ClO4/c1-21-16-9-11(8-14(19)18(16)22-2)7-12-10-23-15-6-4-3-5-13(15)17(12)20/h3-9H,10H2,1-2H3
InChIKeyZIQPVTFBXRCBPH-UHFFFAOYSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one?
The IUPAC name of 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one (CID 3533447) is 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one.
What is the SMILES notation for 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one?
The canonical SMILES for 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one is COc1cc(C=C2COc3ccccc3C2=O)cc(Cl)c1OC.
What is the InChIKey of 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one?
The InChIKey is ZIQPVTFBXRCBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-21-16-9-11(8-14(19)18(16)22-2)7-12-10-23-15-6-4-3-5-13(15)17(12)20/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one?
3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one has a molecular weight of 330.77 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4,5-dimethoxyphenyl)methylidene]chromen-4-one is sourced from PubChem (CID 3533447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).