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

C21H14N2O4 — CID 19667244

IUPAC(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O4/c1-13-11-16(9-10-19(13)23(25)26)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3/b18-12-
InChIKeyKKCRWVPQVINUQE-PDGQHHTCSA-N
MW358.35 g/mol
LogP4.40
Rot. Bonds3

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

(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (PubChem CID 19667244) has the molecular formula C21H14N2O4 and a molecular weight of 358.35 g/mol. Its IUPAC name is (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
PubChem CID19667244
Molecular FormulaC21H14N2O4
Molecular Weight358.35 g/mol
Exact Mass358.10
IUPAC Name(4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
SMILESCc1cc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H14N2O4/c1-13-11-16(9-10-19(13)23(25)26)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3/b18-12-
InChIKeyKKCRWVPQVINUQE-PDGQHHTCSA-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

2-(5-methyl-2-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3973162
(4Z)-2-(4-methoxy-3-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 9312852
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(2-propan-2-yloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667631
(4Z)-4-[[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667750
(4Z)-2-naphthalen-2-yl-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 19674503
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 19667216
(4Z)-4-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methyl-4-nitrophenyl)-1,3-oxazol-5-one
CID 19667228
2-(3,4-dimethoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 1108514
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667598
2-(4-fluorophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 3109273
[2,6-dimethyl-4-[(Z)-[2-(3-methyl-4-nitrophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19667340
(4Z)-2-(3-methyl-4-nitrophenyl)-4-[(3-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19667294

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one (CID 19667244) is (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is Cc1cc(C2=N/C(=C\c3cccc4ccccc34)C(=O)O2)ccc1[N+](=O)[O-].
What is the InChIKey of (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
The InChIKey is KKCRWVPQVINUQE-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H14N2O4/c1-13-11-16(9-10-19(13)23(25)26)20-22-18(21(24)27-20)12-15-7-4-6-14-5-2-3-8-17(14)15/h2-12H,1H3/b18-12-.
What are the key properties of (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one?
(4Z)-2-(3-methyl-4-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 (4Z)-2-(3-methyl-4-nitrophenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one is sourced from PubChem (CID 19667244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).