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

C24H16FNO4 — CID 2931630

IUPAC[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C24H16FNO4/c1-15-4-2-3-5-20(15)23(27)29-19-12-6-16(7-13-19)14-21-24(28)30-22(26-21)17-8-10-18(25)11-9-17/h2-14H,1H3
InChIKeyIFTISZWGFWCVER-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.70
Rot. Bonds4

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

[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 2931630) has the molecular formula C24H16FNO4 and a molecular weight of 401.39 g/mol. Its IUPAC name is [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID2931630
Molecular FormulaC24H16FNO4
Molecular Weight401.39 g/mol
Exact Mass401.11
IUPAC Name[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1
InChIInChI=1S/C24H16FNO4/c1-15-4-2-3-5-20(15)23(27)29-19-12-6-16(7-13-19)14-21-24(28)30-22(26-21)17-8-10-18(25)11-9-17/h2-14H,1H3
InChIKeyIFTISZWGFWCVER-UHFFFAOYSA-N
XLogP4.70
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.70
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)-[5-oxo-2-(4-propan-2-ylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19668734
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 6185200
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19669950
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 4683703
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-fluorobenzoate
CID 126203920
[3-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2288697
[3-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-fluorobenzoate
CID 2915550
[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] methanesulfonate
CID 2184509
methyl 4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 2876580
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 2931630) is [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(C=C2N=C(c3ccc(F)cc3)OC2=O)cc1.
What is the InChIKey of [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is IFTISZWGFWCVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16FNO4/c1-15-4-2-3-5-20(15)23(27)29-19-12-6-16(7-13-19)14-21-24(28)30-22(26-21)17-8-10-18(25)11-9-17/h2-14H,1H3.
What are the key properties of [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 401.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 2931630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).