(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one

C18H14N2O4 — CID 690095

IUPAC(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1/C=C1\N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C18H14N2O4/c1-11-5-3-4-6-13(11)9-15-18(21)24-17(19-15)14-8-7-12(2)16(10-14)20(22)23/h3-10H,1-2H3/b15-9-
InChIKeyJOQKLYDKSCYDDR-DHDCSXOGSA-N
MW322.32 g/mol
LogP3.56
Rot. Bonds3

About (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 690095) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID690095
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccccc1/C=C1\N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O
InChIInChI=1S/C18H14N2O4/c1-11-5-3-4-6-13(11)9-15-18(21)24-17(19-15)14-8-7-12(2)16(10-14)20(22)23/h3-10H,1-2H3/b15-9-
InChIKeyJOQKLYDKSCYDDR-DHDCSXOGSA-N
XLogP3.56
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one (CID 690095) is (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one is Cc1ccccc1/C=C1\N=C(c2ccc(C)c([N+](=O)[O-])c2)OC1=O.
What is the InChIKey of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JOQKLYDKSCYDDR-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-11-5-3-4-6-13(11)9-15-18(21)24-17(19-15)14-8-7-12(2)16(10-14)20(22)23/h3-10H,1-2H3/b15-9-.
What are the key properties of (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 322.32 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methyl-3-nitrophenyl)-4-[(2-methylphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 690095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).