(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C19H17IN2O4 — CID 126220225

IUPAC(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC
InChIInChI=1S/C19H17IN2O4/c1-3-25-18-11-13(10-17(20)19(18)26-4-2)9-15(12-21)14-5-7-16(8-6-14)22(23)24/h5-11H,3-4H2,1-2H3/b15-9-
InChIKeyWVSXSRYLRUHPFP-DHDCSXOGSA-N
MW464.26 g/mol
LogP5.06
Rot. Bonds7

About (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126220225) has the molecular formula C19H17IN2O4 and a molecular weight of 464.26 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126220225
Molecular FormulaC19H17IN2O4
Molecular Weight464.26 g/mol
Exact Mass464.02
IUPAC Name(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC
InChIInChI=1S/C19H17IN2O4/c1-3-25-18-11-13(10-17(20)19(18)26-4-2)9-15(12-21)14-5-7-16(8-6-14)22(23)24/h5-11H,3-4H2,1-2H3/b15-9-
InChIKeyWVSXSRYLRUHPFP-DHDCSXOGSA-N
XLogP5.06
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044
(E)-3-[3,5-diiodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207380
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 23885135
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
(Z)-2-cyano-3-(3,4-diethoxy-5-iodophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 75409075
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 126220225) is (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(I)c1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is WVSXSRYLRUHPFP-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H17IN2O4/c1-3-25-18-11-13(10-17(20)19(18)26-4-2)9-15(12-21)14-5-7-16(8-6-14)22(23)24/h5-11H,3-4H2,1-2H3/b15-9-.
What are the key properties of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 464.26 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126220225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).