[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate

C25H17ClFNO5 — CID 19669947

IUPAC[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H17ClFNO5/c1-14-3-5-17(6-4-14)24(29)32-22-19(26)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)16-7-9-18(27)10-8-16/h3-13H,1-2H3/b20-12-
InChIKeyRFVQFPFIVALZCG-NDENLUEZSA-N
MW465.86 g/mol
LogP5.36
Rot. Bonds5

About [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate

[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate (PubChem CID 19669947) has the molecular formula C25H17ClFNO5 and a molecular weight of 465.86 g/mol. Its IUPAC name is [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
PubChem CID19669947
Molecular FormulaC25H17ClFNO5
Molecular Weight465.86 g/mol
Exact Mass465.08
IUPAC Name[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H17ClFNO5/c1-14-3-5-17(6-4-14)24(29)32-22-19(26)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)16-7-9-18(27)10-8-16/h3-13H,1-2H3/b20-12-
InChIKeyRFVQFPFIVALZCG-NDENLUEZSA-N
XLogP5.36
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.86
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-iodo-6-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19662188
[2-chloro-6-ethoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662090
4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3451091
[2-iodo-6-methoxy-4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzoate
CID 19665730
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
(4E)-4-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199388
(4Z)-4-[[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 19669931
[4-[(Z)-[2-(4-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-iodo-6-methoxyphenyl] 4-chlorobenzoate
CID 19663114
[2,6-dibromo-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19669940
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] furan-2-carboxylate
CID 2934332
(4Z)-2-(4-bromophenyl)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19662825

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate (CID 19669947) is [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=C2\N=C(c3ccc(F)cc3)OC2=O)cc(Cl)c1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate?
The InChIKey is RFVQFPFIVALZCG-NDENLUEZSA-N. The full InChI is InChI=1S/C25H17ClFNO5/c1-14-3-5-17(6-4-14)24(29)32-22-19(26)11-15(13-21(22)31-2)12-20-25(30)33-23(28-20)16-7-9-18(27)10-8-16/h3-13H,1-2H3/b20-12-.
What are the key properties of [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate?
[2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate has a molecular weight of 465.86 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-6-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 19669947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).