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

C25H18ClNO5 — CID 19664367

IUPAC[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H18ClNO5/c1-15-7-10-17(11-8-15)24(28)31-21-12-9-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-5-3-4-6-19(18)26/h3-14H,1-2H3/b20-13-
InChIKeyVZUKWZVXSMOICJ-MOSHPQCFSA-N
MW447.87 g/mol
LogP5.22
Rot. Bonds5

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

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (PubChem CID 19664367) has the molecular formula C25H18ClNO5 and a molecular weight of 447.87 g/mol. Its IUPAC name is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
PubChem CID19664367
Molecular FormulaC25H18ClNO5
Molecular Weight447.87 g/mol
Exact Mass447.09
IUPAC Name[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1
InChIInChI=1S/C25H18ClNO5/c1-15-7-10-17(11-8-15)24(28)31-21-12-9-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-5-3-4-6-19(18)26/h3-14H,1-2H3/b20-13-
InChIKeyVZUKWZVXSMOICJ-MOSHPQCFSA-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-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 19664372
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-chlorobenzoate
CID 2894733
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 2936072
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 126212634
[4-[[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4543787

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate (CID 19664367) is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1ccc(C)cc1.
What is the InChIKey of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
The InChIKey is VZUKWZVXSMOICJ-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-15-7-10-17(11-8-15)24(28)31-21-12-9-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-5-3-4-6-19(18)26/h3-14H,1-2H3/b20-13-.
What are the key properties of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate?
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-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-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate is sourced from PubChem (CID 19664367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).