3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one

C20H13N3O5 — CID 54753699

IUPAC3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one
SMILESCc1nc(/C(=C\c2coc3ccccc3c2=O)c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C20H13N3O5/c1-12-21-20(22-28-12)17(13-6-8-15(9-7-13)23(25)26)10-14-11-27-18-5-3-2-4-16(18)19(14)24/h2-11H,1H3/b17-10-
InChIKeyIAMDPFBSFICLJI-YVLHZVERSA-N
MW375.34 g/mol
LogP3.98
Rot. Bonds4

About 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one

3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one (PubChem CID 54753699) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one.

Molecular Properties

Compound Name3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one
PubChem CID54753699
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one
SMILESCc1nc(/C(=C\c2coc3ccccc3c2=O)c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C20H13N3O5/c1-12-21-20(22-28-12)17(13-6-8-15(9-7-13)23(25)26)10-14-11-27-18-5-3-2-4-16(18)19(14)24/h2-11H,1H3/b17-10-
InChIKeyIAMDPFBSFICLJI-YVLHZVERSA-N
XLogP3.98
TPSA112.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-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

3-[(Z)-2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 16719927
N-methyl-1-(4-oxochromen-3-yl)methanimine oxide
CID 1480882
N-(4-methylphenyl)-1-(4-oxochromen-3-yl)methanimine oxide
CID 11044133
(5-methyl-1,2,4-oxadiazol-3-yl)-(3-nitrophenyl)methanone
CID 24766083
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44946229
(E)-N-(4,6-dimethylpyrimidin-2-yl)-3-(4-oxochromen-3-yl)prop-2-enamide
CID 108805807
7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 71966385
6-chloro-7-methyl-3-[2-(4-nitrophenyl)ethenyl]chromen-4-one
CID 71966386
N-(4-nitrophenyl)-4-oxochromene-3-sulfonamide
CID 14931408
2-(2-nitrophenyl)-4-[(4-oxochromen-3-yl)methylidene]-1,3-oxazol-5-one
CID 3391184
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-nitro-N-[(E)-(4-oxochromen-3-yl)methylideneamino]benzamide
CID 44943806
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one?
The IUPAC name of 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one (CID 54753699) is 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one.
What is the SMILES notation for 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one?
The canonical SMILES for 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one is Cc1nc(/C(=C\c2coc3ccccc3c2=O)c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one?
The InChIKey is IAMDPFBSFICLJI-YVLHZVERSA-N. The full InChI is InChI=1S/C20H13N3O5/c1-12-21-20(22-28-12)17(13-6-8-15(9-7-13)23(25)26)10-14-11-27-18-5-3-2-4-16(18)19(14)24/h2-11H,1H3/b17-10-.
What are the key properties of 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one?
3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one has a molecular weight of 375.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-2-(4-nitrophenyl)ethenyl]chromen-4-one is sourced from PubChem (CID 54753699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).