(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

C20H17N3O4 — CID 164668160

IUPAC(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C20H17N3O4/c24-20-17(19(21-27-20)14-6-2-1-3-7-14)13-15-12-16(23(25)26)8-9-18(15)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2/b17-13+
InChIKeyPDLLVLXJAOWWLY-GHRIWEEISA-N
MW363.37 g/mol
LogP3.54
Rot. Bonds4

About (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one

(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 164668160) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID164668160
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCCC1
InChIInChI=1S/C20H17N3O4/c24-20-17(19(21-27-20)14-6-2-1-3-7-14)13-15-12-16(23(25)26)8-9-18(15)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2/b17-13+
InChIKeyPDLLVLXJAOWWLY-GHRIWEEISA-N
XLogP3.54
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131867
(4Z)-3-phenyl-4-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,2-oxazol-5-one
CID 5293695
2-(azetidin-1-yl)-5-nitrobenzaldehyde
CID 130156798
4-[(2-chlorophenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131683
1-(5-nitro-2-pyrrolidin-1-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 23884700
(5-nitro-2-piperidin-1-ylphenyl)methylidenehydrazine
CID 168531238
4-[(2-butoxyphenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
CID 171131866
(4Z)-3-(4-bromophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
CID 1107376
(4Z)-4-[[4-(N-methylanilino)phenyl]methylidene]-3-(4-nitrophenyl)-1,2-oxazol-5-one
CID 2177190
2-morpholin-4-yl-5-nitrobenzaldehyde
CID 2794872
N-[(5-nitro-2-piperidin-1-ylphenyl)methylideneamino]benzamide
CID 2824719
(5Z)-5-[(2-morpholin-4-yl-5-nitrophenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 126015358

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 164668160) is (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCCC1.
What is the InChIKey of (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is PDLLVLXJAOWWLY-GHRIWEEISA-N. The full InChI is InChI=1S/C20H17N3O4/c24-20-17(19(21-27-20)14-6-2-1-3-7-14)13-15-12-16(23(25)26)8-9-18(15)22-10-4-5-11-22/h1-3,6-9,12-13H,4-5,10-11H2/b17-13+.
What are the key properties of (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one?
(4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 363.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(5-nitro-2-pyrrolidin-1-ylphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 164668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).