7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

C17H9ClF4O3 — CID 1335227

IUPAC7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3c(F)cccc3Cl)cc2o1
InChIInChI=1S/C17H9ClF4O3/c18-13-2-1-3-14(19)11(13)8-24-9-4-5-10-12(17(20,21)22)7-16(23)25-15(10)6-9/h1-7H,8H2
InChIKeyVMMOFHURPTUBCJ-UHFFFAOYSA-N
MW372.70 g/mol
LogP5.18
Rot. Bonds3

About 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one

7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (PubChem CID 1335227) has the molecular formula C17H9ClF4O3 and a molecular weight of 372.70 g/mol. Its IUPAC name is 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.

Molecular Properties

Compound Name7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
PubChem CID1335227
Molecular FormulaC17H9ClF4O3
Molecular Weight372.70 g/mol
Exact Mass372.02
IUPAC Name7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one
SMILESO=c1cc(C(F)(F)F)c2ccc(OCc3c(F)cccc3Cl)cc2o1
InChIInChI=1S/C17H9ClF4O3/c18-13-2-1-3-14(19)11(13)8-24-9-4-5-10-12(17(20,21)22)7-16(23)25-15(10)6-9/h1-7H,8H2
InChIKeyVMMOFHURPTUBCJ-UHFFFAOYSA-N
XLogP5.18
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.70
LogP ≤ 55.18
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-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The IUPAC name of 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one (CID 1335227) is 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one.
What is the SMILES notation for 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The canonical SMILES for 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is O=c1cc(C(F)(F)F)c2ccc(OCc3c(F)cccc3Cl)cc2o1.
What is the InChIKey of 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
The InChIKey is VMMOFHURPTUBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF4O3/c18-13-2-1-3-14(19)11(13)8-24-9-4-5-10-12(17(20,21)22)7-16(23)25-15(10)6-9/h1-7H,8H2.
What are the key properties of 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one?
7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one has a molecular weight of 372.70 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chloro-6-fluorophenyl)methoxy]-4-(trifluoromethyl)chromen-2-one is sourced from PubChem (CID 1335227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).