6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one

C17H11ClF2O3 — CID 975036

IUPAC6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(F)cc3F)c(Cl)cc12
InChIInChI=1S/C17H11ClF2O3/c1-9-4-17(21)23-15-7-16(13(18)6-12(9)15)22-8-10-2-3-11(19)5-14(10)20/h2-7H,8H2,1H3
InChIKeyOLQCLCYGWLUNPE-UHFFFAOYSA-N
MW336.72 g/mol
LogP4.61
Rot. Bonds3

About 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one

6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one (PubChem CID 975036) has the molecular formula C17H11ClF2O3 and a molecular weight of 336.72 g/mol. Its IUPAC name is 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one
PubChem CID975036
Molecular FormulaC17H11ClF2O3
Molecular Weight336.72 g/mol
Exact Mass336.04
IUPAC Name6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCc3ccc(F)cc3F)c(Cl)cc12
InChIInChI=1S/C17H11ClF2O3/c1-9-4-17(21)23-15-7-16(13(18)6-12(9)15)22-8-10-2-3-11(19)5-14(10)20/h2-7H,8H2,1H3
InChIKeyOLQCLCYGWLUNPE-UHFFFAOYSA-N
XLogP4.61
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.72
LogP ≤ 54.61
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 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one (CID 975036) is 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCc3ccc(F)cc3F)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one?
The InChIKey is OLQCLCYGWLUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF2O3/c1-9-4-17(21)23-15-7-16(13(18)6-12(9)15)22-8-10-2-3-11(19)5-14(10)20/h2-7H,8H2,1H3.
What are the key properties of 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one?
6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one has a molecular weight of 336.72 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(2,4-difluorophenyl)methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 975036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).