(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

C20H13N3O6 — CID 126352290

IUPAC(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O6/c1-28-16-6-8-18(19(11-16)23(26)27)20-9-7-17(29-20)10-14(12-21)13-2-4-15(5-3-13)22(24)25/h2-11H,1H3/b14-10-
InChIKeyLIGJFAXPQURSKK-UVTDQMKNSA-N
MW391.34 g/mol
LogP4.84
Rot. Bonds6

About (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126352290) has the molecular formula C20H13N3O6 and a molecular weight of 391.34 g/mol. Its IUPAC name is (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126352290
Molecular FormulaC20H13N3O6
Molecular Weight391.34 g/mol
Exact Mass391.08
IUPAC Name(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H13N3O6/c1-28-16-6-8-18(19(11-16)23(26)27)20-9-7-17(29-20)10-14(12-21)13-2-4-15(5-3-13)22(24)25/h2-11H,1H3/b14-10-
InChIKeyLIGJFAXPQURSKK-UVTDQMKNSA-N
XLogP4.84
TPSA132.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.34
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile 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

(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126369462
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(E)-3-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7263320
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
(E)-3-[5-(2,4-dichloro-5-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126218861
2-cyano-N-(2-hydroxy-4-nitrophenyl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 5083666
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
(E)-3-[5-(2-bromo-4-nitrophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126375951
4-chloro-3-[5-[(E)-2-cyano-2-(4-nitrophenyl)ethenyl]furan-2-yl]benzoic acid
CID 126223440
3-[5-(2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 941435
(E)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374787

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126352290) is (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1ccc(-c2ccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is LIGJFAXPQURSKK-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H13N3O6/c1-28-16-6-8-18(19(11-16)23(26)27)20-9-7-17(29-20)10-14(12-21)13-2-4-15(5-3-13)22(24)25/h2-11H,1H3/b14-10-.
What are the key properties of (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 391.34 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126352290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).