[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

C25H17Cl2NO5 — CID 6520748

IUPAC[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H17Cl2NO5/c1-14-6-8-16(13-19(14)27)23-28-20(25(30)33-23)10-15-7-9-21(22(11-15)31-2)32-24(29)17-4-3-5-18(26)12-17/h3-13H,1-2H3/b20-10+
InChIKeySMIMMZILWDZVGZ-KEBDBYFISA-N
MW482.32 g/mol
LogP5.87
Rot. Bonds5

About [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate

[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (PubChem CID 6520748) has the molecular formula C25H17Cl2NO5 and a molecular weight of 482.32 g/mol. Its IUPAC name is [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
PubChem CID6520748
Molecular FormulaC25H17Cl2NO5
Molecular Weight482.32 g/mol
Exact Mass481.05
IUPAC Name[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
SMILESCOc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C25H17Cl2NO5/c1-14-6-8-16(13-19(14)27)23-28-20(25(30)33-23)10-15-7-9-21(22(11-15)31-2)32-24(29)17-4-3-5-18(26)12-17/h3-13H,1-2H3/b20-10+
InChIKeySMIMMZILWDZVGZ-KEBDBYFISA-N
XLogP5.87
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.87
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-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126211254
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 19664372
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
[4-[(Z)-[2-(4-iodo-3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 19672020

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The IUPAC name of [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate (CID 6520748) is [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is COc1cc(/C=C2/N=C(c3ccc(C)c(Cl)c3)OC2=O)ccc1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
The InChIKey is SMIMMZILWDZVGZ-KEBDBYFISA-N. The full InChI is InChI=1S/C25H17Cl2NO5/c1-14-6-8-16(13-19(14)27)23-28-20(25(30)33-23)10-15-7-9-21(22(11-15)31-2)32-24(29)17-4-3-5-18(26)12-17/h3-13H,1-2H3/b20-10+.
What are the key properties of [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate?
[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate has a molecular weight of 482.32 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate is sourced from PubChem (CID 6520748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).