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

C24H16ClNO4 — CID 6185200

IUPAC[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C24H16ClNO4/c1-15-5-2-3-8-20(15)23(27)29-19-11-9-16(10-12-19)13-21-24(28)30-22(26-21)17-6-4-7-18(25)14-17/h2-14H,1H3/b21-13+
InChIKeyYODDBYIJSSXNFC-FYJGNVAPSA-N
MW417.85 g/mol
LogP5.21
Rot. Bonds4

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

[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 6185200) has the molecular formula C24H16ClNO4 and a molecular weight of 417.85 g/mol. Its IUPAC name is [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID6185200
Molecular FormulaC24H16ClNO4
Molecular Weight417.85 g/mol
Exact Mass417.08
IUPAC Name[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
SMILESCc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1
InChIInChI=1S/C24H16ClNO4/c1-15-5-2-3-8-20(15)23(27)29-19-11-9-16(10-12-19)13-21-24(28)30-22(26-21)17-6-4-7-18(25)14-17/h2-14H,1H3/b21-13+
InChIKeyYODDBYIJSSXNFC-FYJGNVAPSA-N
XLogP5.21
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.85
LogP ≤ 55.21
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-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 4683703
[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]phenyl] 2-methylbenzoate
CID 2931630
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 19672998
2-(3-chlorophenyl)-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826478
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
[2-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 1290887
[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] 3-methylbenzoate
CID 2260200
[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
2-(3-chlorophenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3109497
(4E)-2-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methylidene]-1,3-oxazol-5-one
CID 108937218
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate (CID 6185200) is [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is Cc1ccccc1C(=O)Oc1ccc(/C=C2/N=C(c3cccc(Cl)c3)OC2=O)cc1.
What is the InChIKey of [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is YODDBYIJSSXNFC-FYJGNVAPSA-N. The full InChI is InChI=1S/C24H16ClNO4/c1-15-5-2-3-8-20(15)23(27)29-19-11-9-16(10-12-19)13-21-24(28)30-22(26-21)17-6-4-7-18(25)14-17/h2-14H,1H3/b21-13+.
What are the key properties of [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate?
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 417.85 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 6185200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).