(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

C25H19ClFNO4 — CID 6517015

IUPAC(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H19ClFNO4/c1-15-3-7-18(13-20(15)26)24-28-21(25(29)32-24)11-17-6-10-22(23(12-17)30-2)31-14-16-4-8-19(27)9-5-16/h3-13H,14H2,1-2H3/b21-11+
InChIKeyDBLFQHVPUGBCME-SRZZPIQSSA-N
MW451.88 g/mol
LogP5.72
Rot. Bonds6

About (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one

(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (PubChem CID 6517015) has the molecular formula C25H19ClFNO4 and a molecular weight of 451.88 g/mol. Its IUPAC name is (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
PubChem CID6517015
Molecular FormulaC25H19ClFNO4
Molecular Weight451.88 g/mol
Exact Mass451.10
IUPAC Name(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C25H19ClFNO4/c1-15-3-7-18(13-20(15)26)24-28-21(25(29)32-24)11-17-6-10-22(23(12-17)30-2)31-14-16-4-8-19(27)9-5-16/h3-13H,14H2,1-2H3/b21-11+
InChIKeyDBLFQHVPUGBCME-SRZZPIQSSA-N
XLogP5.72
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 94863352
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
2-(4-chloro-3-nitrophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 2875276
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664085
(4E)-2-(4-ethoxyphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 75460195
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17379357
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671764
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668414
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19673167
(4Z)-4-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671726

Frequently Asked Questions

What is the IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one (CID 6517015) is (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
The InChIKey is DBLFQHVPUGBCME-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H19ClFNO4/c1-15-3-7-18(13-20(15)26)24-28-21(25(29)32-24)11-17-6-10-22(23(12-17)30-2)31-14-16-4-8-19(27)9-5-16/h3-13H,14H2,1-2H3/b21-11+.
What are the key properties of (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one?
(4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one has a molecular weight of 451.88 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(3-chloro-4-methylphenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6517015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).