[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

C27H20N2O8 — CID 126198595

IUPAC[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C27H20N2O8/c1-34-21-10-8-19(9-11-21)26-28-22(27(31)37-26)15-18-6-12-23(24(16-18)35-2)36-25(30)13-7-17-4-3-5-20(14-17)29(32)33/h3-16H,1-2H3/b13-7+,22-15-
InChIKeyBINJEIQMULXSAQ-VEJJZHSVSA-N
MW500.46 g/mol
LogP4.58
Rot. Bonds8

About [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate

[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126198595) has the molecular formula C27H20N2O8 and a molecular weight of 500.46 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126198595
Molecular FormulaC27H20N2O8
Molecular Weight500.46 g/mol
Exact Mass500.12
IUPAC Name[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C27H20N2O8/c1-34-21-10-8-19(9-11-21)26-28-22(27(31)37-26)15-18-6-12-23(24(16-18)35-2)36-25(30)13-7-17-4-3-5-20(14-17)29(32)33/h3-16H,1-2H3/b13-7+,22-15-
InChIKeyBINJEIQMULXSAQ-VEJJZHSVSA-N
XLogP4.58
TPSA126.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

Analyze [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198913
[4-[(Z)-[2-(3,4-diethoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198889
[4-bromo-2-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126196555
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 126202162
[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
[2-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19664723
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] furan-2-carboxylate
CID 26475098
(4Z)-4-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979146

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126198595) is [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1ccc(C2=N/C(=C\c3ccc(OC(=O)/C=C/c4cccc([N+](=O)[O-])c4)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is BINJEIQMULXSAQ-VEJJZHSVSA-N. The full InChI is InChI=1S/C27H20N2O8/c1-34-21-10-8-19(9-11-21)26-28-22(27(31)37-26)15-18-6-12-23(24(16-18)35-2)36-25(30)13-7-17-4-3-5-20(14-17)29(32)33/h3-16H,1-2H3/b13-7+,22-15-.
What are the key properties of [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 500.46 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126198595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).