6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

C15H9F2NO3 — CID 62275173

IUPAC6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C15H9F2NO3/c1-18-12-5-3-9(7-13(12)21-15(18)20)14(19)8-2-4-10(16)11(17)6-8/h2-7H,1H3
InChIKeyMJAROLGZHOURTA-UHFFFAOYSA-N
MW289.24 g/mol
LogP2.64
Rot. Bonds2

About 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one

6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (PubChem CID 62275173) has the molecular formula C15H9F2NO3 and a molecular weight of 289.24 g/mol. Its IUPAC name is 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
PubChem CID62275173
Molecular FormulaC15H9F2NO3
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one
SMILESCn1c(=O)oc2cc(C(=O)c3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C15H9F2NO3/c1-18-12-5-3-9(7-13(12)21-15(18)20)14(19)8-2-4-10(16)11(17)6-8/h2-7H,1H3
InChIKeyMJAROLGZHOURTA-UHFFFAOYSA-N
XLogP2.64
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one (CID 62275173) is 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is Cn1c(=O)oc2cc(C(=O)c3ccc(F)c(F)c3)ccc21.
What is the InChIKey of 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
The InChIKey is MJAROLGZHOURTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F2NO3/c1-18-12-5-3-9(7-13(12)21-15(18)20)14(19)8-2-4-10(16)11(17)6-8/h2-7H,1H3.
What are the key properties of 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one?
6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one has a molecular weight of 289.24 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorobenzoyl)-3-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 62275173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).