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

C17H10ClF3O3 — CID 2174061

IUPAC7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C17H10ClF3O3/c18-11-3-1-2-10(6-11)9-23-12-4-5-13-14(17(19,20)21)8-16(22)24-15(13)7-12/h1-8H,9H2
InChIKeyUXHZZPYWXOPYIH-UHFFFAOYSA-N
MW354.71 g/mol
LogP5.04
Rot. Bonds3

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

7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 2174061) has the molecular formula C17H10ClF3O3 and a molecular weight of 354.71 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID2174061
Molecular FormulaC17H10ClF3O3
Molecular Weight354.71 g/mol
Exact Mass354.03
IUPAC Name7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3cccc(Cl)c3)cc2o1
InChIInChI=1S/C17H10ClF3O3/c18-11-3-1-2-10(6-11)9-23-12-4-5-13-14(17(19,20)21)8-16(22)24-15(13)7-12/h1-8H,9H2
InChIKeyUXHZZPYWXOPYIH-UHFFFAOYSA-N
XLogP5.04
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.71
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (CID 2174061) is 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3cccc(Cl)c3)cc2o1.
What is the InChIKey of 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is UXHZZPYWXOPYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3O3/c18-11-3-1-2-10(6-11)9-23-12-4-5-13-14(17(19,20)21)8-16(22)24-15(13)7-12/h1-8H,9H2.
What are the key properties of 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 354.71 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 2174061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).