8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C19H13Cl2FO3 — CID 2252859

IUPAC8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc2c2c1CCC2
InChIInChI=1S/C19H13Cl2FO3/c20-15-6-11(22)5-4-10(15)9-24-18-8-17-14(7-16(18)21)12-2-1-3-13(12)19(23)25-17/h4-8H,1-3,9H2
InChIKeyQCGFDDKQLOPHKL-UHFFFAOYSA-N
MW379.21 g/mol
LogP5.31
Rot. Bonds3

About 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 2252859) has the molecular formula C19H13Cl2FO3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID2252859
Molecular FormulaC19H13Cl2FO3
Molecular Weight379.21 g/mol
Exact Mass378.02
IUPAC Name8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc2c2c1CCC2
InChIInChI=1S/C19H13Cl2FO3/c20-15-6-11(22)5-4-10(15)9-24-18-8-17-14(7-16(18)21)12-2-1-3-13(12)19(23)25-17/h4-8H,1-3,9H2
InChIKeyQCGFDDKQLOPHKL-UHFFFAOYSA-N
XLogP5.31
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.21
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(2-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 1319282
7-[(3-chlorophenyl)methoxy]-3,4-dimethyl-2H-chromen-2-one
CID 882744
7-[(2-Chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 1335227
7-[(3-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 2174061
3-[(2-Chloro-6-fluorophenyl)methyl]-7-hydroxy-4-propylchromen-2-one
CID 6060945
ethyl 2-[(6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]propanoate
CID 3121212
7-[(2-chloro-6-fluorobenzyl)oxy]-4-methyl-2H-chromen-2-one
CID 342450
(8-chloro-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) acetate
CID 725782
6-chloro-7-[(3-methoxybenzyl)oxy]-4-propyl-2H-chromen-2-one
CID 1330216
8-chloro-7-ethoxy-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 1933725
6-chloro-2-oxo-4-phenyl-2H-chromen-7-yl cyclohexanecarboxylate
CID 2282723
6-chloro-4-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl cyclohexanecarboxylate
CID 2911620

Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 2252859) is 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCc3ccc(F)cc3Cl)c(Cl)cc2c2c1CCC2.
What is the InChIKey of 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is QCGFDDKQLOPHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FO3/c20-15-6-11(22)5-4-10(15)9-24-18-8-17-14(7-16(18)21)12-2-1-3-13(12)19(23)25-17/h4-8H,1-3,9H2.
What are the key properties of 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 379.21 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-[(2-chloro-4-fluorophenyl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 2252859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).