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

C21H14N2O4 — CID 3973162

IUPAC2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc([N+](=O)[O-])c(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C21H14N2O4/c1-13-9-10-19(23(25)26)17(11-13)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-12H,1H3
InChIKeyYLURAYJTUPIHEX-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.40
Rot. Bonds3

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

2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 3973162) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
PubChem CID3973162
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1ccc([N+](=O)[O-])c(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)c1
InChIInChI=1S/C21H14N2O4/c1-13-9-10-19(23(25)26)17(11-13)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-12H,1H3
InChIKeyYLURAYJTUPIHEX-UHFFFAOYSA-N
XLogP4.40
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.40
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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Related Compounds

(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19667244
(4Z)-2-(2-chloro-5-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1103751
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-4-[(3-methylphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 1237370
2-(2-bromophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 603898
2-(2-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 2844190
(4E)-4-[(2-chlorophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 6519593
(4Z)-4-[(2-iodophenyl)methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19666697
4-[(4-methoxy-3-nitrophenyl)methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
CID 3912897
4-[(2-methoxyphenyl)methylidene]-2-(2-nitrophenyl)-1,3-oxazol-5-one
CID 4266216
(4Z)-2-naphthalen-2-yl-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19674503
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(2-methyl-3-nitrophenyl)-1,3-oxazol-5-one
CID 19667204

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (CID 3973162) is 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is Cc1ccc([N+](=O)[O-])c(C2=NC(=Cc3cccc4ccccc34)C(=O)O2)c1.
What is the InChIKey of 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is YLURAYJTUPIHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-13-9-10-19(23(25)26)17(11-13)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-16(14)15/h2-12H,1H3.
What are the key properties of 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one has a molecular weight of 358.35 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 3973162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).