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

C23H17F2NO3 — CID 147728778

IUPAC6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)cc2oc(=O)n(C)c12
InChIInChI=1S/C23H17F2NO3/c1-13-10-16(12-20-22(13)26(2)23(28)29-20)15-8-6-14(7-9-15)11-19(27)21-17(24)4-3-5-18(21)25/h3-10,12H,11H2,1-2H3
InChIKeyGXZWYHUHOPHHAT-UHFFFAOYSA-N
MW393.39 g/mol
LogP4.81
Rot. Bonds4

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

6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one (PubChem CID 147728778) has the molecular formula C23H17F2NO3 and a molecular weight of 393.39 g/mol. Its IUPAC name is 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one
PubChem CID147728778
Molecular FormulaC23H17F2NO3
Molecular Weight393.39 g/mol
Exact Mass393.12
IUPAC Name6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one
SMILESCc1cc(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)cc2oc(=O)n(C)c12
InChIInChI=1S/C23H17F2NO3/c1-13-10-16(12-20-22(13)26(2)23(28)29-20)15-8-6-14(7-9-15)11-19(27)21-17(24)4-3-5-18(21)25/h3-10,12H,11H2,1-2H3
InChIKeyGXZWYHUHOPHHAT-UHFFFAOYSA-N
XLogP4.81
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one (CID 147728778) is 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one is Cc1cc(-c2ccc(CC(=O)c3c(F)cccc3F)cc2)cc2oc(=O)n(C)c12.
What is the InChIKey of 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one?
The InChIKey is GXZWYHUHOPHHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NO3/c1-13-10-16(12-20-22(13)26(2)23(28)29-20)15-8-6-14(7-9-15)11-19(27)21-17(24)4-3-5-18(21)25/h3-10,12H,11H2,1-2H3.
What are the key properties of 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one?
6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one has a molecular weight of 393.39 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(2,6-difluorophenyl)-2-oxoethyl]phenyl]-3,4-dimethyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 147728778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).