(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile

C22H18INO2 — CID 126340131

IUPAC(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc3ccccc23)cc(I)c1OC
InChIInChI=1S/C22H18INO2/c1-3-26-21-13-15(12-20(23)22(21)25-2)11-17(14-24)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,3H2,1-2H3/b17-11-
InChIKeyKSYNUOLPSFPMKT-BOPFTXTBSA-N
MW455.30 g/mol
LogP5.92
Rot. Bonds5

About (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile

(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile (PubChem CID 126340131) has the molecular formula C22H18INO2 and a molecular weight of 455.30 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
PubChem CID126340131
Molecular FormulaC22H18INO2
Molecular Weight455.30 g/mol
Exact Mass455.04
IUPAC Name(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc3ccccc23)cc(I)c1OC
InChIInChI=1S/C22H18INO2/c1-3-26-21-13-15(12-20(23)22(21)25-2)11-17(14-24)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,3H2,1-2H3/b17-11-
InChIKeyKSYNUOLPSFPMKT-BOPFTXTBSA-N
XLogP5.92
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-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

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126377301
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126331257
2-(2-chlorophenyl)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 3567613
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
(E)-3-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126324966
2-[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 3359727
3-(4-butan-2-yloxy-3-iodo-5-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3969045

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile (CID 126340131) is (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2cccc3ccccc23)cc(I)c1OC.
What is the InChIKey of (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
The InChIKey is KSYNUOLPSFPMKT-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H18INO2/c1-3-26-21-13-15(12-20(23)22(21)25-2)11-17(14-24)19-10-6-8-16-7-4-5-9-18(16)19/h4-13H,3H2,1-2H3/b17-11-.
What are the key properties of (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile?
(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile has a molecular weight of 455.30 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile is sourced from PubChem (CID 126340131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).