9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C20H17F2NO3 — CID 22426386

IUPAC9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1F)CO3
InChIInChI=1S/C20H17F2NO3/c1-3-13-11(2)14-5-7-18-15(19(14)26-20(13)24)9-23(10-25-18)17-6-4-12(21)8-16(17)22/h4-8H,3,9-10H2,1-2H3
InChIKeyKGUKTCLSNWTZBF-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.30
Rot. Bonds2

About 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 22426386) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
PubChem CID22426386
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
SMILESCCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1F)CO3
InChIInChI=1S/C20H17F2NO3/c1-3-13-11(2)14-5-7-18-15(19(14)26-20(13)24)9-23(10-25-18)17-6-4-12(21)8-16(17)22/h4-8H,3,9-10H2,1-2H3
InChIKeyKGUKTCLSNWTZBF-UHFFFAOYSA-N
XLogP4.30
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The IUPAC name of 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 22426386) is 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.
What is the SMILES notation for 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The canonical SMILES for 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is CCc1c(C)c2ccc3c(c2oc1=O)CN(c1ccc(F)cc1F)CO3.
What is the InChIKey of 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
The InChIKey is KGUKTCLSNWTZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-3-13-11(2)14-5-7-18-15(19(14)26-20(13)24)9-23(10-25-18)17-6-4-12(21)8-16(17)22/h4-8H,3,9-10H2,1-2H3.
What are the key properties of 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?
9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 357.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-difluorophenyl)-3-ethyl-4-methyl-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 22426386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).