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

C27H20N2O7 — CID 126198913

IUPAC[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H20N2O7/c1-17-6-10-20(11-7-17)26-28-22(27(31)36-26)15-19-8-12-23(24(16-19)34-2)35-25(30)13-9-18-4-3-5-21(14-18)29(32)33/h3-16H,1-2H3/b13-9+,22-15-
InChIKeyFDINYFXXNKHQEF-TWSKGESGSA-N
MW484.46 g/mol
LogP4.88
Rot. Bonds7

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

[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 126198913) has the molecular formula C27H20N2O7 and a molecular weight of 484.46 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-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-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
PubChem CID126198913
Molecular FormulaC27H20N2O7
Molecular Weight484.46 g/mol
Exact Mass484.13
IUPAC Name[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
SMILESCOc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H20N2O7/c1-17-6-10-20(11-7-17)26-28-22(27(31)36-26)15-19-8-12-23(24(16-19)34-2)35-25(30)13-9-18-4-3-5-21(14-18)29(32)33/h3-16H,1-2H3/b13-9+,22-15-
InChIKeyFDINYFXXNKHQEF-TWSKGESGSA-N
XLogP4.88
TPSA117.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.46
LogP ≤ 54.88
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-methoxy-4-[(Z)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 126198595
[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-methoxy-4-[(Z)-[2-(3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-methylbenzoate
CID 19664723
[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
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 691216
[4-[(Z)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 126196153
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 3-nitrobenzoate
CID 126012806
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
[2-methoxy-4-[(Z)-[2-(4-methyl-3-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 3-methylbenzoate
CID 19673485
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
2-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 5033416

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-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-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate (CID 126198913) is [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is COc1cc(/C=C2\N=C(c3ccc(C)cc3)OC2=O)ccc1OC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is FDINYFXXNKHQEF-TWSKGESGSA-N. The full InChI is InChI=1S/C27H20N2O7/c1-17-6-10-20(11-7-17)26-28-22(27(31)36-26)15-19-8-12-23(24(16-19)34-2)35-25(30)13-9-18-4-3-5-21(14-18)29(32)33/h3-16H,1-2H3/b13-9+,22-15-.
What are the key properties of [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate?
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 484.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] (E)-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 126198913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).