2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

C17H10ClF2NO3 — CID 4566422

IUPAC2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O
InChIInChI=1S/C17H10ClF2NO3/c1-23-15-5-3-2-4-9(15)6-14-17(22)24-16(21-14)10-7-12(19)13(20)8-11(10)18/h2-8H,1H3
InChIKeyJSXPDADOEGZBHO-UHFFFAOYSA-N
MW349.72 g/mol
LogP3.97
Rot. Bonds3

About 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4566422) has the molecular formula C17H10ClF2NO3 and a molecular weight of 349.72 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4566422
Molecular FormulaC17H10ClF2NO3
Molecular Weight349.72 g/mol
Exact Mass349.03
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccccc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O
InChIInChI=1S/C17H10ClF2NO3/c1-23-15-5-3-2-4-9(15)6-14-17(22)24-16(21-14)10-7-12(19)13(20)8-11(10)18/h2-8H,1H3
InChIKeyJSXPDADOEGZBHO-UHFFFAOYSA-N
XLogP3.97
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.72
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-2-(2,4-dichlorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6520823
2-(2-fluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3420366
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxy-5-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 3425018
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 1220331
2-(2,5-dichlorophenyl)-4-[(2,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4241697
2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 4295921
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 126010344
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
2-(4-methoxyphenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3875763

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 4566422) is 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccccc1C=C1N=C(c2cc(F)c(F)cc2Cl)OC1=O.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JSXPDADOEGZBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2NO3/c1-23-15-5-3-2-4-9(15)6-14-17(22)24-16(21-14)10-7-12(19)13(20)8-11(10)18/h2-8H,1H3.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 349.72 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4566422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).