(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

C20H11ClN2O4 — CID 2203847

IUPAC(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O4/c21-16-8-5-12(10-18(16)23(25)26)9-17-20(24)27-19(22-17)15-7-6-13-3-1-2-4-14(13)11-15/h1-11H/b17-9-
InChIKeyHVUXTTMAEYJVAJ-MFOYZWKCSA-N
MW378.77 g/mol
LogP4.75
Rot. Bonds3

About (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one

(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (PubChem CID 2203847) has the molecular formula C20H11ClN2O4 and a molecular weight of 378.77 g/mol. Its IUPAC name is (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
PubChem CID2203847
Molecular FormulaC20H11ClN2O4
Molecular Weight378.77 g/mol
Exact Mass378.04
IUPAC Name(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C20H11ClN2O4/c21-16-8-5-12(10-18(16)23(25)26)9-17-20(24)27-19(22-17)15-7-6-13-3-1-2-4-14(13)11-15/h1-11H/b17-9-
InChIKeyHVUXTTMAEYJVAJ-MFOYZWKCSA-N
XLogP4.75
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 54.75
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-(4-chloro-3-nitrophenyl)-4-(naphthalen-2-ylmethylidene)-1,3-oxazol-5-one
CID 1415273
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665294
(4E)-2-(4-chloro-3-nitrophenyl)-4-[(4-propan-2-ylphenyl)methylidene]-1,3-oxazol-5-one
CID 1418911
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(3,4-difluorophenyl)methylidene]-1,3-oxazol-5-one
CID 30169481
(4E)-2-(4-chloro-3-nitrophenyl)-4-(pyridin-4-ylmethylidene)-1,3-oxazol-5-one
CID 18528336
(4E)-4-(naphthalen-2-ylmethylidene)-2-(4-nitrophenyl)-1,3-oxazol-5-one
CID 689476
4-[(3-chloro-4-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 920356
2-(4-chloro-3-nitrophenyl)-4-[(3-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3106118
(4Z)-4-benzylidene-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 9313248
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 9312930
2-(4-chloro-3-nitrophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,3-oxazol-5-one
CID 4042556
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one (CID 2203847) is (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is O=C1OC(c2ccc3ccccc3c2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
The InChIKey is HVUXTTMAEYJVAJ-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H11ClN2O4/c21-16-8-5-12(10-18(16)23(25)26)9-17-20(24)27-19(22-17)15-7-6-13-3-1-2-4-14(13)11-15/h1-11H/b17-9-.
What are the key properties of (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one?
(4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one has a molecular weight of 378.77 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chloro-3-nitrophenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one is sourced from PubChem (CID 2203847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).