3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C23H26N2O4 — CID 3555034

IUPAC3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCCCCCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C23H26N2O4/c1-3-5-6-7-14-29-22-13-8-18(16-23(22)28-4-2)15-20(17-24)19-9-11-21(12-10-19)25(26)27/h8-13,15-16H,3-7,14H2,1-2H3
InChIKeyPAOQYPCQTQGEOD-UHFFFAOYSA-N
MW394.47 g/mol
LogP6.02
Rot. Bonds11

About 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 3555034) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID3555034
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCCCCCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC
InChIInChI=1S/C23H26N2O4/c1-3-5-6-7-14-29-22-13-8-18(16-23(22)28-4-2)15-20(17-24)19-9-11-21(12-10-19)25(26)27/h8-13,15-16H,3-7,14H2,1-2H3
InChIKeyPAOQYPCQTQGEOD-UHFFFAOYSA-N
XLogP6.02
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'}

Analyze 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
ethyl 2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetate
CID 150845739
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
N-[(E)-(3-ethoxy-4-pentoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506641
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
6-[4-[(Z)-2-cyano-2-(4-hexoxyphenyl)ethenyl]phenoxy]hexyl 3,5-dinitrobenzoate
CID 59839113
(E)-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549286
2-[4-[1-cyano-2-(3,4-didodecoxyphenyl)ethenyl]phenoxy]acetohydrazide
CID 152594223

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 3555034) is 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is CCCCCCOc1ccc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)cc1OCC.
What is the InChIKey of 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is PAOQYPCQTQGEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-5-6-7-14-29-22-13-8-18(16-23(22)28-4-2)15-20(17-24)19-9-11-21(12-10-19)25(26)27/h8-13,15-16H,3-7,14H2,1-2H3.
What are the key properties of 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 394.47 g/mol, XLogP of 6.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 3555034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).