6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one

C16H10ClFO3 — CID 132961420

IUPAC6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1F
InChIInChI=1S/C16H10ClFO3/c1-20-15-4-2-9(6-13(15)18)11-8-16(19)21-14-5-3-10(17)7-12(11)14/h2-8H,1H3
InChIKeyMPIKMKWERBRKSE-UHFFFAOYSA-N
MW304.70 g/mol
LogP4.26
Rot. Bonds2

About 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one

6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one (PubChem CID 132961420) has the molecular formula C16H10ClFO3 and a molecular weight of 304.70 g/mol. Its IUPAC name is 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one
PubChem CID132961420
Molecular FormulaC16H10ClFO3
Molecular Weight304.70 g/mol
Exact Mass304.03
IUPAC Name6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1F
InChIInChI=1S/C16H10ClFO3/c1-20-15-4-2-9(6-13(15)18)11-8-16(19)21-14-5-3-10(17)7-12(11)14/h2-8H,1H3
InChIKeyMPIKMKWERBRKSE-UHFFFAOYSA-N
XLogP4.26
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 54.26
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-[(4-chlorobenzyl)oxy]-3,4-dimethyl-2H-chromen-2-one
CID 882845
6-Chlorocoumarin
CID 16321
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
Phenol, 4-chloro-2-methyl-, acetate
CID 96024
7-[(2-Chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
CID 1335227
7-[(3-chlorophenyl)methoxy]-2H-chromen-2-one
CID 701450
7-[(3-chlorobenzyl)oxy]-4-(trifluoromethyl)-2H-chromen-2-one
CID 2174061
6-chloro-8-(4-ethoxyphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic Acid
CID 11280986
7-[(3-chlorobenzyl)oxy]-4-(chloromethyl)-2H-chromen-2-one
CID 23657439
6-chloro-8-(4-methoxy-3-methylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 51003556
ethyl 6-chloro-2-oxo-4-phenyl-2H-chromen-3-carboxylate
CID 10245979

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one?
The IUPAC name of 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one (CID 132961420) is 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one is COc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1F.
What is the InChIKey of 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one?
The InChIKey is MPIKMKWERBRKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO3/c1-20-15-4-2-9(6-13(15)18)11-8-16(19)21-14-5-3-10(17)7-12(11)14/h2-8H,1H3.
What are the key properties of 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one?
6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one has a molecular weight of 304.70 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-fluoro-4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 132961420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).