(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one

C20H12N2O4 — CID 689476

IUPAC(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc2ccccc2c1
InChIInChI=1S/C20H12N2O4/c23-20-18(12-13-5-6-14-3-1-2-4-16(14)11-13)21-19(26-20)15-7-9-17(10-8-15)22(24)25/h1-12H/b18-12+
InChIKeyDTSIITCTHMWXEC-LDADJPATSA-N
MW344.33 g/mol
LogP4.09
Rot. Bonds3

About (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one

(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one (PubChem CID 689476) has the molecular formula C20H12N2O4 and a molecular weight of 344.33 g/mol. Its IUPAC name is (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
PubChem CID689476
Molecular FormulaC20H12N2O4
Molecular Weight344.33 g/mol
Exact Mass344.08
IUPAC Name(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc2ccccc2c1
InChIInChI=1S/C20H12N2O4/c23-20-18(12-13-5-6-14-3-1-2-4-16(14)11-13)21-19(26-20)15-7-9-17(10-8-15)22(24)25/h1-12H/b18-12+
InChIKeyDTSIITCTHMWXEC-LDADJPATSA-N
XLogP4.09
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 54.09
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'}

Analyze (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one 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

(4Z)-2-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4E)-4-[(4-methylphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 740211
(4Z)-2-(4-methoxyphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 9312649
4-[(4-iodophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 591356
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 2203847
(4E)-4-[(3-bromophenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6074640
(4Z)-2-(4-tert-butylphenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 5286052
(4E)-4-[(3-methoxyphenyl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 6157508
4-[(Z)-[2-(4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzonitrile
CID 19665085
(4E)-4-[(9-methylcarbazol-3-yl)methylidene]-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 101179817
(4Z)-4-[(3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5396086
(4Z)-2-(4-nitrophenyl)-4-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19665059

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one (CID 689476) is (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one is O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccc2ccccc2c1.
What is the InChIKey of (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one?
The InChIKey is DTSIITCTHMWXEC-LDADJPATSA-N. The full InChI is InChI=1S/C20H12N2O4/c23-20-18(12-13-5-6-14-3-1-2-4-16(14)11-13)21-19(26-20)15-7-9-17(10-8-15)22(24)25/h1-12H/b18-12+.
What are the key properties of (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one?
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one has a molecular weight of 344.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 689476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).