4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one

C17H12Cl2O3 — CID 23657439

IUPAC4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one
SMILESO=c1cc(CCl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C17H12Cl2O3/c18-9-12-7-17(20)22-16-8-14(4-5-15(12)16)21-10-11-2-1-3-13(19)6-11/h1-8H,9-10H2
InChIKeyWGEZPSXGFOLSFP-UHFFFAOYSA-N
MW335.19 g/mol
LogP4.76
Rot. Bonds4

About 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one

4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one (PubChem CID 23657439) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one
PubChem CID23657439
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one
SMILESO=c1cc(CCl)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C17H12Cl2O3/c18-9-12-7-17(20)22-16-8-14(4-5-15(12)16)21-10-11-2-1-3-13(19)6-11/h1-8H,9-10H2
InChIKeyWGEZPSXGFOLSFP-UHFFFAOYSA-N
XLogP4.76
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Benzyloxy-4-trifluoromethylcoumarin
CID 848780
7-Ethoxy-4-methylcoumarin
CID 66595
7-(benzyloxy)-2H-chromen-2-one
CID 910172
5,7-Dimethoxy-4-phenylchromen-2-one
CID 701671
4-(chloromethyl)-7-hydroxy-2H-chromen-2-one
CID 5398846
7-((3-chlorobenzyl)oxy)-4-((methylamino)methyl)-2H-chromen-2-one
CID 11616886
7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde
CID 16750123
3,4-dimethyl-7-[(4-methylphenyl)methoxy]-2H-chromen-2-one
CID 882597
7-[(4-chlorobenzyl)oxy]-3,4-dimethyl-2H-chromen-2-one
CID 882845
7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 1319282
2H-1-Benzopyran-2-one, 7-[(3,7-dimethyl-2,6-octadien-1-yl)oxy]-4-methyl-
CID 1788982
7-[(4-fluorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 883300

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one?
The IUPAC name of 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one (CID 23657439) is 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one?
The canonical SMILES for 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one is O=c1cc(CCl)c2ccc(OCc3cccc(Cl)c3)cc2o1.
What is the InChIKey of 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one?
The InChIKey is WGEZPSXGFOLSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c18-9-12-7-17(20)22-16-8-14(4-5-15(12)16)21-10-11-2-1-3-13(19)6-11/h1-8H,9-10H2.
What are the key properties of 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one?
4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one has a molecular weight of 335.19 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-7-[(3-chlorophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 23657439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).