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

C24H17NO4 — CID 3288875

IUPAC[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C3C(=O)ON=C3c3ccccc3)cc2)cc1
InChIInChI=1S/C24H17NO4/c1-16-7-11-19(12-8-16)23(26)28-20-13-9-17(10-14-20)15-21-22(25-29-24(21)27)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyZMAQUZIEVNDWPU-UHFFFAOYSA-N
MW383.40 g/mol
LogP4.56
Rot. Bonds4

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

[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (PubChem CID 3288875) has the molecular formula C24H17NO4 and a molecular weight of 383.40 g/mol. Its IUPAC name is [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
PubChem CID3288875
Molecular FormulaC24H17NO4
Molecular Weight383.40 g/mol
Exact Mass383.12
IUPAC Name[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C=C3C(=O)ON=C3c3ccccc3)cc2)cc1
InChIInChI=1S/C24H17NO4/c1-16-7-11-19(12-8-16)23(26)28-20-13-9-17(10-14-20)15-21-22(25-29-24(21)27)18-5-3-2-4-6-18/h2-15H,1H3
InChIKeyZMAQUZIEVNDWPU-UHFFFAOYSA-N
XLogP4.56
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
3-(4-bromophenyl)-4-[(4-methylphenyl)methylidene]-1,2-oxazol-5-one
CID 4573635
[4-[[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 1041697
(4Z)-3-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 46704199
[4-[(Z)-(3-methyl-5-oxo-1-phenylpyrazol-4-ylidene)methyl]phenyl] benzoate
CID 98063760
4-[(4-fluoro-3-phenoxyphenyl)methylidene]-3-(4-methylphenyl)-1,2-oxazol-5-one
CID 576693
methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
CID 139254288
[4-[(Z)-[3-(4-fluorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 139254271

Frequently Asked Questions

What is the IUPAC name of [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate (CID 3288875) is [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C=C3C(=O)ON=C3c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
The InChIKey is ZMAQUZIEVNDWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO4/c1-16-7-11-19(12-8-16)23(26)28-20-13-9-17(10-14-20)15-21-22(25-29-24(21)27)18-5-3-2-4-6-18/h2-15H,1H3.
What are the key properties of [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate?
[4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate has a molecular weight of 383.40 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 3288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).