7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one

C24H19F2NO3 — CID 158642565

IUPAC7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one
SMILESCc1c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)ccc2c1OCC(=O)N2C
InChIInChI=1S/C24H19F2NO3/c1-14-17(10-11-20-24(14)30-13-22(29)27(20)2)16-8-6-15(7-9-16)12-21(28)23-18(25)4-3-5-19(23)26/h3-11H,12-13H2,1-2H3
InChIKeyIAOMKGBDVRMHQI-UHFFFAOYSA-N
MW407.42 g/mol
LogP4.72
Rot. Bonds4

About 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one

7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one (PubChem CID 158642565) has the molecular formula C24H19F2NO3 and a molecular weight of 407.42 g/mol. Its IUPAC name is 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one
PubChem CID158642565
Molecular FormulaC24H19F2NO3
Molecular Weight407.42 g/mol
Exact Mass407.13
IUPAC Name7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one
SMILESCc1c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)ccc2c1OCC(=O)N2C
InChIInChI=1S/C24H19F2NO3/c1-14-17(10-11-20-24(14)30-13-22(29)27(20)2)16-8-6-15(7-9-16)12-21(28)23-18(25)4-3-5-19(23)26/h3-11H,12-13H2,1-2H3
InChIKeyIAOMKGBDVRMHQI-UHFFFAOYSA-N
XLogP4.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one (CID 158642565) is 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one is Cc1c(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)ccc2c1OCC(=O)N2C.
What is the InChIKey of 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is IAOMKGBDVRMHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2NO3/c1-14-17(10-11-20-24(14)30-13-22(29)27(20)2)16-8-6-15(7-9-16)12-21(28)23-18(25)4-3-5-19(23)26/h3-11H,12-13H2,1-2H3.
What are the key properties of 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one?
7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 407.42 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-4,8-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 158642565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).