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

C25H18ClNO5 — CID 19664372

IUPAC[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H18ClNO5/c1-15-6-5-7-17(12-15)24(28)31-21-11-10-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-8-3-4-9-19(18)26/h3-14H,1-2H3/b20-13-
InChIKeyLAQBXMPYNITNQN-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] 3-methylbenzoate

[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (PubChem CID 19664372) 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] 3-methylbenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
PubChem CID19664372
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] 3-methylbenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1
InChIInChI=1S/C25H18ClNO5/c1-15-6-5-7-17(12-15)24(28)31-21-11-10-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-8-3-4-9-19(18)26/h3-14H,1-2H3/b20-13-
InChIKeyLAQBXMPYNITNQN-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] 4-methylbenzoate
CID 19664367
[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-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 3579518
[4-[(Z)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate
CID 126211254
(4E)-2-(2-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 806080
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
[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-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methoxybenzoate
CID 21216667
[4-[(E)-[2-(3-chloro-4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 6520748
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The IUPAC name of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate (CID 19664372) is [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate.
What is the SMILES notation for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The canonical SMILES for [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate is COc1cc(/C=C2\N=C(c3ccccc3Cl)OC2=O)ccc1OC(=O)c1cccc(C)c1.
What is the InChIKey of [4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-methylbenzoate?
The InChIKey is LAQBXMPYNITNQN-MOSHPQCFSA-N. The full InChI is InChI=1S/C25H18ClNO5/c1-15-6-5-7-17(12-15)24(28)31-21-11-10-16(14-22(21)30-2)13-20-25(29)32-23(27-20)18-8-3-4-9-19(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] 3-methylbenzoate?
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-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] 3-methylbenzoate is sourced from PubChem (CID 19664372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).