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

C27H20N2O7 — CID 126202162

IUPAC[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N2O7/c1-2-34-24-17-19(16-22-27(31)36-26(28-22)20-6-4-3-5-7-20)10-14-23(24)35-25(30)15-11-18-8-12-21(13-9-18)29(32)33/h3-17H,2H2,1H3/b15-11+,22-16-
InChIKeyWUJCJDSXPKJFQM-BGFDYXISSA-N
MW484.46 g/mol
LogP4.96
Rot. Bonds8

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

[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 126202162) has the molecular formula C27H20N2O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID126202162
Molecular FormulaC27H20N2O7
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC Name[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H20N2O7/c1-2-34-24-17-19(16-22-27(31)36-26(28-22)20-6-4-3-5-7-20)10-14-23(24)35-25(30)15-11-18-8-12-21(13-9-18)29(32)33/h3-17H,2H2,1H3/b15-11+,22-16-
InChIKeyWUJCJDSXPKJFQM-BGFDYXISSA-N
XLogP4.96
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.96
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

[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-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 126200904
[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
[2-ethoxy-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 7638295
[4-[(Z)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-ethoxyphenyl] (E)-3-phenylprop-2-enoate
CID 126196540
[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
[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
[2-ethoxy-6-iodo-4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19665102
[2-ethoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19673367
4-[(3-ethoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4150331
[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
[2-ethoxy-4-[(E)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 46501010

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 126202162) is [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CCOc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is WUJCJDSXPKJFQM-BGFDYXISSA-N. The full InChI is InChI=1S/C27H20N2O7/c1-2-34-24-17-19(16-22-27(31)36-26(28-22)20-6-4-3-5-7-20)10-14-23(24)35-25(30)15-11-18-8-12-21(13-9-18)29(32)33/h3-17H,2H2,1H3/b15-11+,22-16-.
What are the key properties of [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 484.46 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126202162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).