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

C18H12ClF2NO4 — CID 2302772

IUPAC(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC
InChIInChI=1S/C18H12ClF2NO4/c1-24-15-4-3-9(6-16(15)25-2)5-14-18(23)26-17(22-14)10-7-12(20)13(21)8-11(10)19/h3-8H,1-2H3/b14-5-
InChIKeyAIIAMFGIAYOLLA-RZNTYIFUSA-N
MW379.75 g/mol
LogP3.98
Rot. Bonds4

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

(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 2302772) has the molecular formula C18H12ClF2NO4 and a molecular weight of 379.75 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID2302772
Molecular FormulaC18H12ClF2NO4
Molecular Weight379.75 g/mol
Exact Mass379.04
IUPAC Name(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC
InChIInChI=1S/C18H12ClF2NO4/c1-24-15-4-3-9(6-16(15)25-2)5-14-18(23)26-17(22-14)10-7-12(20)13(21)8-11(10)19/h3-8H,1-2H3/b14-5-
InChIKeyAIIAMFGIAYOLLA-RZNTYIFUSA-N
XLogP3.98
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.75
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 2302772) is (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is AIIAMFGIAYOLLA-RZNTYIFUSA-N. The full InChI is InChI=1S/C18H12ClF2NO4/c1-24-15-4-3-9(6-16(15)25-2)5-14-18(23)26-17(22-14)10-7-12(20)13(21)8-11(10)19/h3-8H,1-2H3/b14-5-.
What are the key properties of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 379.75 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 2302772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).