(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one

C23H17N3O4 — CID 2177190

IUPAC(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
SMILESCN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-25(18-5-3-2-4-6-18)19-11-7-16(8-12-19)15-21-22(24-30-23(21)27)17-9-13-20(14-10-17)26(28)29/h2-15H,1H3/b21-15-
InChIKeyJZCQHMRLHIODDX-QNGOZBTKSA-N
MW399.41 g/mol
LogP4.71
Rot. Bonds5

About (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one

(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one (PubChem CID 2177190) has the molecular formula C23H17N3O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
PubChem CID2177190
Molecular FormulaC23H17N3O4
Molecular Weight399.41 g/mol
Exact Mass399.12
IUPAC Name(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
SMILESCN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C23H17N3O4/c1-25(18-5-3-2-4-6-18)19-11-7-16(8-12-19)15-21-22(24-30-23(21)27)17-9-13-20(14-10-17)26(28)29/h2-15H,1H3/b21-15-
InChIKeyJZCQHMRLHIODDX-QNGOZBTKSA-N
XLogP4.71
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-nitro-N-phenylaniline
CID 11287619
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
(4Z)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254268
4-benzylidene-3-(4-phenylphenyl)-1,2-oxazol-5-one
CID 4268049
4-benzylidene-3-(4-chloro-3-nitrophenyl)-1,2-oxazol-5-one
CID 4537965
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
(4E)-4-benzylidene-3-(4-chlorophenyl)-1,2-oxazol-5-one
CID 678394
3-(4-chlorophenyl)-4-[(4-chlorophenyl)methylidene]-1,2-oxazol-5-one
CID 171131858
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126089017
(4Z)-4-[(4-ethoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 679281
4-[(4-methoxyphenyl)methylidene]-3-(4-methyl-3-nitrophenyl)-1,2-oxazol-5-one
CID 678393
4-[(4-hexoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131862

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one (CID 2177190) is (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one is CN(c1ccccc1)c1ccc(/C=C2\C(=O)ON=C2c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
The InChIKey is JZCQHMRLHIODDX-QNGOZBTKSA-N. The full InChI is InChI=1S/C23H17N3O4/c1-25(18-5-3-2-4-6-18)19-11-7-16(8-12-19)15-21-22(24-30-23(21)27)17-9-13-20(14-10-17)26(28)29/h2-15H,1H3/b21-15-.
What are the key properties of (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one?
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one has a molecular weight of 399.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one is sourced from PubChem (CID 2177190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).