5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one

C21H13ClF2N2O3 — CID 10525892

IUPAC5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(c1cc(F)cc(F)c1)c1cc2oc(=O)n(CCc3ccccn3)c2cc1Cl
InChIInChI=1S/C21H13ClF2N2O3/c22-17-11-18-19(10-16(17)20(27)12-7-13(23)9-14(24)8-12)29-21(28)26(18)6-4-15-3-1-2-5-25-15/h1-3,5,7-11H,4,6H2
InChIKeyHMYSQXWBTFNXFT-UHFFFAOYSA-N
MW414.80 g/mol
LogP4.39
Rot. Bonds5

About 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one

5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one (PubChem CID 10525892) has the molecular formula C21H13ClF2N2O3 and a molecular weight of 414.80 g/mol. Its IUPAC name is 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
PubChem CID10525892
Molecular FormulaC21H13ClF2N2O3
Molecular Weight414.80 g/mol
Exact Mass414.06
IUPAC Name5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
SMILESO=C(c1cc(F)cc(F)c1)c1cc2oc(=O)n(CCc3ccccn3)c2cc1Cl
InChIInChI=1S/C21H13ClF2N2O3/c22-17-11-18-19(10-16(17)20(27)12-7-13(23)9-14(24)8-12)29-21(28)26(18)6-4-15-3-1-2-5-25-15/h1-3,5,7-11H,4,6H2
InChIKeyHMYSQXWBTFNXFT-UHFFFAOYSA-N
XLogP4.39
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.80
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one with MolForge

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Related Compounds

6-(4-chlorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one
CID 10833556
6-bromo-3-(2-pyridin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 15379435
ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
CID 10344988
(3-chloro-4-pyridinyl)-(3,5-difluorophenyl)methanone
CID 105095200
6-chloro-3-[(6-fluoroquinolin-8-yl)methyl]-1,3-benzoxazol-2-one
CID 38830894
1-(2-pyridin-2-ylethyl)pyrrolidine-2,5-dione
CID 571854
6-(2-chlorobenzoyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazol-2-one
CID 11202437
4-chloro-2-(chloromethyl)-1-(2-pyridin-2-ylethyl)benzimidazole
CID 104837353
6-chloro-2-propan-2-yl-3-(2-pyridin-2-ylethyl)pyrimidin-4-one
CID 114584819
5,7-difluoro-1-(2-pyridin-2-ylethyl)indole-2,3-dione
CID 61356316
[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9380892
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The IUPAC name of 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one (CID 10525892) is 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one is O=C(c1cc(F)cc(F)c1)c1cc2oc(=O)n(CCc3ccccn3)c2cc1Cl.
What is the InChIKey of 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
The InChIKey is HMYSQXWBTFNXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O3/c22-17-11-18-19(10-16(17)20(27)12-7-13(23)9-14(24)8-12)29-21(28)26(18)6-4-15-3-1-2-5-25-15/h1-3,5,7-11H,4,6H2.
What are the key properties of 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one?
5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one has a molecular weight of 414.80 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3,5-difluorobenzoyl)-3-(2-pyridin-2-ylethyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 10525892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).