[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate

C23H13F2NO4 — CID 2257911

IUPAC[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H13F2NO4/c24-17-8-6-15(7-9-17)22(27)29-19-10-4-14(5-11-19)12-20-23(28)30-21(26-20)16-2-1-3-18(25)13-16/h1-13H/b20-12-
InChIKeyAXCHNRUNFMTABU-NDENLUEZSA-N
MW405.36 g/mol
LogP4.53
Rot. Bonds4

About [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate

[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate (PubChem CID 2257911) has the molecular formula C23H13F2NO4 and a molecular weight of 405.36 g/mol. Its IUPAC name is [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
PubChem CID2257911
Molecular FormulaC23H13F2NO4
Molecular Weight405.36 g/mol
Exact Mass405.08
IUPAC Name[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
SMILESO=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H13F2NO4/c24-17-8-6-15(7-9-17)22(27)29-19-10-4-14(5-11-19)12-20-23(28)30-21(26-20)16-2-1-3-18(25)13-16/h1-13H/b20-12-
InChIKeyAXCHNRUNFMTABU-NDENLUEZSA-N
XLogP4.53
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-methoxybenzoate
CID 986987
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126203920
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
(4Z)-2-(3-fluorophenyl)-4-[(4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19666103
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
4-[(4-bromophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 740147
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 2931630
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
(4E)-2-(3-fluorophenyl)-4-[(4-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6046867
2-(3-fluorophenyl)-4-[(4-hexoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3905340
(4Z)-4-[(3,4-difluorophenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 17487527

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate (CID 2257911) is [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate is O=C1OC(c2cccc(F)c2)=N/C1=C\c1ccc(OC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate?
The InChIKey is AXCHNRUNFMTABU-NDENLUEZSA-N. The full InChI is InChI=1S/C23H13F2NO4/c24-17-8-6-15(7-9-17)22(27)29-19-10-4-14(5-11-19)12-20-23(28)30-21(26-20)16-2-1-3-18(25)13-16/h1-13H/b20-12-.
What are the key properties of [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate?
[4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate has a molecular weight of 405.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(3-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate is sourced from PubChem (CID 2257911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).