3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one

C18H11F5O3 — CID 10666829

IUPAC3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
InChIInChI=1S/C18H11F5O3/c1-7-8(2)18(24)26-12-5-9(3-4-10(7)12)25-6-11-13(19)15(21)17(23)16(22)14(11)20/h3-5H,6H2,1-2H3
InChIKeyBRERGZBXULHYOT-UHFFFAOYSA-N
MW370.27 g/mol
LogP4.68
Rot. Bonds3

About 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one

3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one (PubChem CID 10666829) has the molecular formula C18H11F5O3 and a molecular weight of 370.27 g/mol. Its IUPAC name is 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one.

Molecular Properties

Compound Name3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one
PubChem CID10666829
Molecular FormulaC18H11F5O3
Molecular Weight370.27 g/mol
Exact Mass370.06
IUPAC Name3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one
SMILESCc1c(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O
InChIInChI=1S/C18H11F5O3/c1-7-8(2)18(24)26-12-5-9(3-4-10(7)12)25-6-11-13(19)15(21)17(23)16(22)14(11)20/h3-5H,6H2,1-2H3
InChIKeyBRERGZBXULHYOT-UHFFFAOYSA-N
XLogP4.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.27
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one?
The IUPAC name of 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one (CID 10666829) is 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one.
What is the SMILES notation for 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one?
The canonical SMILES for 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one is Cc1c(C)c2ccc(OCc3c(F)c(F)c(F)c(F)c3F)cc2oc1=O.
What is the InChIKey of 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one?
The InChIKey is BRERGZBXULHYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5O3/c1-7-8(2)18(24)26-12-5-9(3-4-10(7)12)25-6-11-13(19)15(21)17(23)16(22)14(11)20/h3-5H,6H2,1-2H3.
What are the key properties of 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one?
3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one has a molecular weight of 370.27 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-7-[(2,3,4,5,6-pentafluorophenyl)methoxy]chromen-2-one is sourced from PubChem (CID 10666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).