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

C19H14ClF2NO4 — CID 1389478

IUPAC(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC
InChIInChI=1S/C19H14ClF2NO4/c1-3-26-16-5-4-10(7-17(16)25-2)6-15-19(24)27-18(23-15)11-8-13(21)14(22)9-12(11)20/h4-9H,3H2,1-2H3/b15-6+
InChIKeyLSWNATWQUAVUEE-GIDUJCDVSA-N
MW393.77 g/mol
LogP4.37
Rot. Bonds5

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

(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1389478) has the molecular formula C19H14ClF2NO4 and a molecular weight of 393.77 g/mol. Its IUPAC name is (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1389478
Molecular FormulaC19H14ClF2NO4
Molecular Weight393.77 g/mol
Exact Mass393.06
IUPAC Name(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC
InChIInChI=1S/C19H14ClF2NO4/c1-3-26-16-5-4-10(7-17(16)25-2)6-15-19(24)27-18(23-15)11-8-13(21)14(22)9-12(11)20/h4-9H,3H2,1-2H3/b15-6+
InChIKeyLSWNATWQUAVUEE-GIDUJCDVSA-N
XLogP4.37
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.77
LogP ≤ 54.37
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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Related Compounds

2-(2-chloro-4,5-difluorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4125813
4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 2875047
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 126009726
4-[(3-ethoxy-4-methoxyphenyl)methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 3369007
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
4-[(3,4-diethoxyphenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 2865589
(4Z)-2-(2-ethoxyphenyl)-4-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 7779113
ethyl 2-[4-[(Z)-[2-(2,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19670371
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670161
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
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1389478) is (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2/N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1OC.
What is the InChIKey of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is LSWNATWQUAVUEE-GIDUJCDVSA-N. The full InChI is InChI=1S/C19H14ClF2NO4/c1-3-26-16-5-4-10(7-17(16)25-2)6-15-19(24)27-18(23-15)11-8-13(21)14(22)9-12(11)20/h4-9H,3H2,1-2H3/b15-6+.
What are the key properties of (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 393.77 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1389478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).