(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile

C28H21I2NO2 — CID 126377301

IUPAC(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H21I2NO2/c1-2-32-27-16-19(14-23(17-31)20-10-12-24(29)13-11-20)15-26(30)28(27)33-18-22-8-5-7-21-6-3-4-9-25(21)22/h3-16H,2,18H2,1H3/b23-14-
InChIKeyPERRNGKJJBWBPA-UCQKPKSFSA-N
MW657.29 g/mol
LogP8.09
Rot. Bonds7

About (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile

(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile (PubChem CID 126377301) has the molecular formula C28H21I2NO2 and a molecular weight of 657.29 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
PubChem CID126377301
Molecular FormulaC28H21I2NO2
Molecular Weight657.29 g/mol
Exact Mass656.97
IUPAC Name(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(I)c1OCc1cccc2ccccc12
InChIInChI=1S/C28H21I2NO2/c1-2-32-27-16-19(14-23(17-31)20-10-12-24(29)13-11-20)15-26(30)28(27)33-18-22-8-5-7-21-6-3-4-9-25(21)22/h3-16H,2,18H2,1H3/b23-14-
InChIKeyPERRNGKJJBWBPA-UCQKPKSFSA-N
XLogP8.09
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.29
LogP ≤ 58.09
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'}

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Related Compounds

(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380
(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
(NZ)-N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]hydroxylamine
CID 91683154
(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126340131
4-[(E)-2-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]-1-cyanoethenyl]benzonitrile
CID 126372283
3-[[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 21375422
(E)-3-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374958
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126388360
(E)-2-(4-bromophenyl)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 98098562

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile (CID 126377301) is (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccc(I)cc2)cc(I)c1OCc1cccc2ccccc12.
What is the InChIKey of (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
The InChIKey is PERRNGKJJBWBPA-UCQKPKSFSA-N. The full InChI is InChI=1S/C28H21I2NO2/c1-2-32-27-16-19(14-23(17-31)20-10-12-24(29)13-11-20)15-26(30)28(27)33-18-22-8-5-7-21-6-3-4-9-25(21)22/h3-16H,2,18H2,1H3/b23-14-.
What are the key properties of (E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile?
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile has a molecular weight of 657.29 g/mol, XLogP of 8.09, 7 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-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 126377301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).