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

C19H14ClF2NO2 — CID 4295921

IUPAC2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1
InChIInChI=1S/C19H14ClF2NO2/c1-10(2)12-5-3-11(4-6-12)7-17-19(24)25-18(23-17)13-8-15(21)16(22)9-14(13)20/h3-10H,1-2H3
InChIKeyGIEDTGGJPSTUSR-UHFFFAOYSA-N
MW361.78 g/mol
LogP5.09
Rot. Bonds3

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

2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 4295921) has the molecular formula C19H14ClF2NO2 and a molecular weight of 361.78 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID4295921
Molecular FormulaC19H14ClF2NO2
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCC(C)c1ccc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1
InChIInChI=1S/C19H14ClF2NO2/c1-10(2)12-5-3-11(4-6-12)7-17-19(24)25-18(23-17)13-8-15(21)16(22)9-14(13)20/h3-10H,1-2H3
InChIKeyGIEDTGGJPSTUSR-UHFFFAOYSA-N
XLogP5.09
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.78
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-chloro-5-iodophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 19673561
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[[4-(dipropylamino)phenyl]methylidene]-1,3-oxazol-5-one
CID 6261305
(4Z)-2-(2-chloro-4-methoxyphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 6536420
2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
(4Z)-2-(2-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 5399618
(4Z)-2-(4-fluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 806078
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1389478
2-naphthalen-1-yl-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 3106315
2-(2-chloro-4,5-difluorophenyl)-4-[(2-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4566422
(4Z)-4-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-2-(2-chloro-4,5-difluorophenyl)-1,3-oxazol-5-one
CID 1220331
2-(4-bromophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 2890621
(4Z)-4-[(4-tert-butylphenyl)methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 6519451

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one (CID 4295921) is 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is CC(C)c1ccc(C=C2N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is GIEDTGGJPSTUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO2/c1-10(2)12-5-3-11(4-6-12)7-17-19(24)25-18(23-17)13-8-15(21)16(22)9-14(13)20/h3-10H,1-2H3.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one?
2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 361.78 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 4295921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).