(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

C21H14N2O6 — CID 126369462

IUPAC(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O6/c1-26-15-3-5-17(18(10-15)23(24)25)19-7-4-16(29-19)8-14(11-22)13-2-6-20-21(9-13)28-12-27-20/h2-10H,12H2,1H3/b14-8-
InChIKeyOUCAJTVTIDCKFD-ZSOIEALJSA-N
MW390.35 g/mol
LogP4.66
Rot. Bonds5

About (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 126369462) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID126369462
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
SMILESCOc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H14N2O6/c1-26-15-3-5-17(18(10-15)23(24)25)19-7-4-16(29-19)8-14(11-22)13-2-6-20-21(9-13)28-12-27-20/h2-10H,12H2,1H3/b14-8-
InChIKeyOUCAJTVTIDCKFD-ZSOIEALJSA-N
XLogP4.66
TPSA107.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 54.66
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'}

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Related Compounds

(E)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126352290
2-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 4910648
(E)-2-(4-iodophenyl)-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 126373273
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
2-(4-methoxy-2-nitrophenyl)-5-[(E)-2-nitroethenyl]furan
CID 40567403
(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
CID 1299327
3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enoic acid
CID 53395882
N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-N-methylmethanamine
CID 3674969
2-(4-chlorophenyl)-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 2951729
(E)-2-(4-methoxybenzoyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enenitrile
CID 24508765
(E)-2-cyano-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 27114184

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile (CID 126369462) is (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is COc1ccc(-c2ccc(/C=C(/C#N)c3ccc4c(c3)OCO4)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is OUCAJTVTIDCKFD-ZSOIEALJSA-N. The full InChI is InChI=1S/C21H14N2O6/c1-26-15-3-5-17(18(10-15)23(24)25)19-7-4-16(29-19)8-14(11-22)13-2-6-20-21(9-13)28-12-27-20/h2-10H,12H2,1H3/b14-8-.
What are the key properties of (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 390.35 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzodioxol-5-yl)-3-[5-(4-methoxy-2-nitrophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 126369462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).