(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

C23H24N2O6 — CID 19195672

IUPAC(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-3-4-5-6-13-30-21-12-7-17(15-22(21)29-2)14-18(16-24)23(26)31-20-10-8-19(9-11-20)25(27)28/h7-12,14-15H,3-6,13H2,1-2H3/b18-14+
InChIKeySQUUYLKPLLNGMS-NBVRZTHBSA-N
MW424.45 g/mol
LogP5.08
Rot. Bonds11

About (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate

(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 19195672) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID19195672
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Name(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C23H24N2O6/c1-3-4-5-6-13-30-21-12-7-17(15-22(21)29-2)14-18(16-24)23(26)31-20-10-8-19(9-11-20)25(27)28/h7-12,14-15H,3-6,13H2,1-2H3/b18-14+
InChIKeySQUUYLKPLLNGMS-NBVRZTHBSA-N
XLogP5.08
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 19174150
(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 6197243
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357
tris((Z)-3-(4-decoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tris((Z)-3-(4-hexoxy-3-methoxyphenyl)-2-methylprop-2-enenitrile);tetrakis((Z)-3-(3-methoxy-4-nonoxyphenyl)-2-methylprop-2-enenitrile)
CID 158488451
(Z)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 2130654
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815
2-[[4-[12-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]dodecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830880
2-[[4-[10-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]decoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830847
2-[[4-[8-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]octoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830850

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate (CID 19195672) is (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is CCCCCCOc1ccc(/C=C(\C#N)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is SQUUYLKPLLNGMS-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-3-4-5-6-13-30-21-12-7-17(15-22(21)29-2)14-18(16-24)23(26)31-20-10-8-19(9-11-20)25(27)28/h7-12,14-15H,3-6,13H2,1-2H3/b18-14+.
What are the key properties of (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate?
(4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 424.45 g/mol, XLogP of 5.08, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (E)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19195672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).