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

C24H15ClN2O7 — CID 2301447

IUPAC[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(Cl)cc1C1=N/C(=C\c2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)C(=O)O1
InChIInChI=1S/C24H15ClN2O7/c1-32-21-9-8-16(25)13-19(21)22-26-20(24(29)34-22)11-14-4-2-7-18(10-14)33-23(28)15-5-3-6-17(12-15)27(30)31/h2-13H,1H3/b20-11-
InChIKeyQBFCGCJTQZNNNS-JAIQZWGSSA-N
MW478.84 g/mol
LogP4.82
Rot. Bonds6

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

[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (PubChem CID 2301447) has the molecular formula C24H15ClN2O7 and a molecular weight of 478.84 g/mol. Its IUPAC name is [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
PubChem CID2301447
Molecular FormulaC24H15ClN2O7
Molecular Weight478.84 g/mol
Exact Mass478.06
IUPAC Name[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
SMILESCOc1ccc(Cl)cc1C1=N/C(=C\c2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)C(=O)O1
InChIInChI=1S/C24H15ClN2O7/c1-32-21-9-8-16(25)13-19(21)22-26-20(24(29)34-22)11-14-4-2-7-18(10-14)33-23(28)15-5-3-6-17(12-15)27(30)31/h2-13H,1H3/b20-11-
InChIKeyQBFCGCJTQZNNNS-JAIQZWGSSA-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-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-nitrobenzoate
CID 126012828
[3-[(Z)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate
CID 2269053
2-(2-methoxy-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5054644
(4Z)-2-(5-chloro-2-methoxyphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 6041246
(4E)-2-(5-chloro-2-methoxyphenyl)-4-[(3-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 96885732
[4-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] benzoate
CID 2297395
[4-[[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] 3-methoxybenzoate
CID 4219950
2-(5-bromo-2-methoxyphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4224667
4-[(3-fluorophenyl)methylidene]-2-(2-methoxy-5-nitrophenyl)-1,3-oxazol-5-one
CID 4073234
(4E)-2-(2-chloro-5-nitrophenyl)-4-[(3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1284298
[4-[(E)-[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 139030156
2-(5-chloro-2-methoxyphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4593940

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The IUPAC name of [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate (CID 2301447) is [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate.
What is the SMILES notation for [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The canonical SMILES for [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is COc1ccc(Cl)cc1C1=N/C(=C\c2cccc(OC(=O)c3cccc([N+](=O)[O-])c3)c2)C(=O)O1.
What is the InChIKey of [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
The InChIKey is QBFCGCJTQZNNNS-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H15ClN2O7/c1-32-21-9-8-16(25)13-19(21)22-26-20(24(29)34-22)11-14-4-2-7-18(10-14)33-23(28)15-5-3-6-17(12-15)27(30)31/h2-13H,1H3/b20-11-.
What are the key properties of [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate?
[3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-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 [3-[(Z)-[2-(5-chloro-2-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-nitrobenzoate is sourced from PubChem (CID 2301447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).