6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one

C17H10ClF3N2O3 — CID 18408322

IUPAC6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
SMILESC#CCn1c(=O)oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H10ClF3N2O3/c1-3-6-23-12-7-10(11(18)8-13(12)26-16(23)25)9-4-5-14(17(19,20)21)22(2)15(9)24/h1,4-5,7-8H,6H2,2H3
InChIKeyQFQNVRCUULSFQW-UHFFFAOYSA-N
MW382.73 g/mol
LogP3.27
Rot. Bonds2

About 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one

6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one (PubChem CID 18408322) has the molecular formula C17H10ClF3N2O3 and a molecular weight of 382.73 g/mol. Its IUPAC name is 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
PubChem CID18408322
Molecular FormulaC17H10ClF3N2O3
Molecular Weight382.73 g/mol
Exact Mass382.03
IUPAC Name6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one
SMILESC#CCn1c(=O)oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21
InChIInChI=1S/C17H10ClF3N2O3/c1-3-6-23-12-7-10(11(18)8-13(12)26-16(23)25)9-4-5-14(17(19,20)21)22(2)15(9)24/h1,4-5,7-8H,6H2,2H3
InChIKeyQFQNVRCUULSFQW-UHFFFAOYSA-N
XLogP3.27
TPSA57.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

5-chloro-4-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-2-prop-2-ynoxybenzonitrile
CID 139797602
6-fluoro-5-methyl-3-prop-2-ynyl-1,3-benzoxazol-2-one
CID 142085309
7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 18408328
3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione
CID 18961694
3-[5,7-dichloro-2-(tribromomethyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 18408348
3-[7-chloro-5-fluoro-2-(1-hydroxypropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 139797616
5,6-dichloro-3-methyl-1,3-benzoxazol-2-one
CID 82184528
3-[7-chloro-5-fluoro-2-(1-methylsulfinylpropyl)-1-benzofuran-4-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 15457082
3-[4-chloro-6-fluoro-2-(methylamino)-1,3-benzoxazol-7-yl]-1-methyl-6-(trifluoromethyl)pyridin-2-one
CID 139797622
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
1-(difluoromethyl)-3-(6-fluoro-2-oxo-3-prop-2-ynyl-1,3-benzoxazol-5-yl)-6-methylpyrimidine-2,4-dione
CID 19745815
3-(2,4-dichlorophenyl)-1-methyl-6-(trifluoromethyl)pyrazin-2-one
CID 19365488

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one (CID 18408322) is 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one is C#CCn1c(=O)oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc21.
What is the InChIKey of 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one?
The InChIKey is QFQNVRCUULSFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF3N2O3/c1-3-6-23-12-7-10(11(18)8-13(12)26-16(23)25)9-4-5-14(17(19,20)21)22(2)15(9)24/h1,4-5,7-8H,6H2,2H3.
What are the key properties of 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one?
6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one has a molecular weight of 382.73 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-3-prop-2-ynyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 18408322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).