(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C24H18Cl2N2O4 — CID 126207195

IUPAC(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl2N2O4/c1-2-31-23-13-17(11-19(14-27)18-5-9-21(10-6-18)28(29)30)12-22(26)24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyKXPOPZNJUSUWAZ-ODLFYWEKSA-N
MW469.32 g/mol
LogP6.94
Rot. Bonds8

About (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126207195) has the molecular formula C24H18Cl2N2O4 and a molecular weight of 469.32 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126207195
Molecular FormulaC24H18Cl2N2O4
Molecular Weight469.32 g/mol
Exact Mass468.06
IUPAC Name(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl2N2O4/c1-2-31-23-13-17(11-19(14-27)18-5-9-21(10-6-18)28(29)30)12-22(26)24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-
InChIKeyKXPOPZNJUSUWAZ-ODLFYWEKSA-N
XLogP6.94
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.32
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207224
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375174
4-[(E)-2-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-1-cyanoethenyl]benzonitrile
CID 126378272
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 94849152
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126207195) is (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is KXPOPZNJUSUWAZ-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18Cl2N2O4/c1-2-31-23-13-17(11-19(14-27)18-5-9-21(10-6-18)28(29)30)12-22(26)24(23)32-15-16-3-7-20(25)8-4-16/h3-13H,2,15H2,1H3/b19-11-.
What are the key properties of (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 469.32 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126207195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).