(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C24H18ClN3O6 — CID 126207224

IUPAC(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O6/c1-2-33-23-13-17(11-19(14-26)18-5-9-21(10-6-18)28(31)32)12-22(25)24(23)34-15-16-3-7-20(8-4-16)27(29)30/h3-13H,2,15H2,1H3/b19-11-
InChIKeyLCYNNVBIRNECLH-ODLFYWEKSA-N
MW479.88 g/mol
LogP6.20
Rot. Bonds9

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

(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 126207224) has the molecular formula C24H18ClN3O6 and a molecular weight of 479.88 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID126207224
Molecular FormulaC24H18ClN3O6
Molecular Weight479.88 g/mol
Exact Mass479.09
IUPAC Name(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H18ClN3O6/c1-2-33-23-13-17(11-19(14-26)18-5-9-21(10-6-18)28(31)32)12-22(25)24(23)34-15-16-3-7-20(8-4-16)27(29)30/h3-13H,2,15H2,1H3/b19-11-
InChIKeyLCYNNVBIRNECLH-ODLFYWEKSA-N
XLogP6.20
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.88
LogP ≤ 56.20
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126207195
(E)-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126221466
2-[[2-chloro-4-[2-cyano-2-(4-nitrophenyl)ethenyl]-6-ethoxyphenoxy]methyl]benzonitrile
CID 2951686
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769
(E)-3-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126215532
4-[1-cyano-2-[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]ethenyl]benzoic acid
CID 2984062
(Z)-3-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126051790
(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
(E)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375172
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 126207224) is (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is LCYNNVBIRNECLH-ODLFYWEKSA-N. The full InChI is InChI=1S/C24H18ClN3O6/c1-2-33-23-13-17(11-19(14-26)18-5-9-21(10-6-18)28(31)32)12-22(25)24(23)34-15-16-3-7-20(8-4-16)27(29)30/h3-13H,2,15H2,1H3/b19-11-.
What are the key properties of (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 479.88 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 126207224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).