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

C25H18ClNO5 — CID 2179555

IUPAC[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H18ClNO5/c1-15-7-3-4-8-17(15)24(28)31-21-12-11-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-9-5-6-10-19(18)26/h3-14H,1-2H3/b20-13+
InChIKeyPXBCOQMGTJWZSU-DEDYPNTBSA-N
MW447.87 g/mol
LogP5.22
Rot. Bonds5

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

[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate (PubChem CID 2179555) has the molecular formula C25H18ClNO5 and a molecular weight of 447.87 g/mol. Its IUPAC name is [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
PubChem CID2179555
Molecular FormulaC25H18ClNO5
Molecular Weight447.87 g/mol
Exact Mass447.09
IUPAC Name[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
SMILESCOc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C25H18ClNO5/c1-15-7-3-4-8-17(15)24(28)31-21-12-11-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-9-5-6-10-19(18)26/h3-14H,1-2H3/b20-13+
InChIKeyPXBCOQMGTJWZSU-DEDYPNTBSA-N
XLogP5.22
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.87
LogP ≤ 55.22
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

[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19664367
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 19664372
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
[4-[[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2933466
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 126011364
[2-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 1290887
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 2-bromobenzoate
CID 21216662

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate?
The IUPAC name of [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate (CID 2179555) is [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate.
What is the SMILES notation for [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate?
The canonical SMILES for [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate is COc1cc(/C=C2/N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate?
The InChIKey is PXBCOQMGTJWZSU-DEDYPNTBSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-15-7-3-4-8-17(15)24(28)31-21-12-11-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-9-5-6-10-19(18)26/h3-14H,1-2H3/b20-13+.
What are the key properties of [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate?
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate has a molecular weight of 447.87 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate is sourced from PubChem (CID 2179555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).