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

C24H15ClN2O7 — CID 126196153

IUPAC[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15ClN2O7/c1-32-21-13-14(12-19-24(29)34-22(26-19)15-3-7-17(25)8-4-15)2-11-20(21)33-23(28)16-5-9-18(10-6-16)27(30)31/h2-13H,1H3/b19-12-
InChIKeyNMVVKEVOVVGQID-UNOMPAQXSA-N
MW478.84 g/mol
LogP4.82
Rot. Bonds6

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

[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (PubChem CID 126196153) has the molecular formula C24H15ClN2O7 and a molecular weight of 478.84 g/mol. Its IUPAC name is [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
PubChem CID126196153
Molecular FormulaC24H15ClN2O7
Molecular Weight478.84 g/mol
Exact Mass478.06
IUPAC Name[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H15ClN2O7/c1-32-21-13-14(12-19-24(29)34-22(26-19)15-3-7-17(25)8-4-15)2-11-20(21)33-23(28)16-5-9-18(10-6-16)27(30)31/h2-13H,1H3/b19-12-
InChIKeyNMVVKEVOVVGQID-UNOMPAQXSA-N
XLogP4.82
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.84
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[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-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6268593
[4-[(E)-[2-(1,3-benzodioxol-5-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126195945
[4-[(Z)-[2-(4-chloro-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 19662654
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[4-[(Z)-[2-(4-acetyloxy-3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 126196876
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126198811
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[2-ethoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 2299585

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The IUPAC name of [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate (CID 126196153) is [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate.
What is the SMILES notation for [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The canonical SMILES for [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is COc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
The InChIKey is NMVVKEVOVVGQID-UNOMPAQXSA-N. The full InChI is InChI=1S/C24H15ClN2O7/c1-32-21-13-14(12-19-24(29)34-22(26-19)15-3-7-17(25)8-4-15)2-11-20(21)33-23(28)16-5-9-18(10-6-16)27(30)31/h2-13H,1H3/b19-12-.
What are the key properties of [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate?
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate has a molecular weight of 478.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate is sourced from PubChem (CID 126196153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).