(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile

C19H18INO2 — CID 126370380

IUPAC(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2)cc(I)c1OCC
InChIInChI=1S/C19H18INO2/c1-3-22-18-12-14(11-17(20)19(18)23-4-2)10-16(13-21)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b16-10-
InChIKeyRJJORUSYNBNAQX-YBEGLDIGSA-N
MW419.26 g/mol
LogP5.15
Rot. Bonds6

About (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile

(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile (PubChem CID 126370380) has the molecular formula C19H18INO2 and a molecular weight of 419.26 g/mol. Its IUPAC name is (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
PubChem CID126370380
Molecular FormulaC19H18INO2
Molecular Weight419.26 g/mol
Exact Mass419.04
IUPAC Name(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2)cc(I)c1OCC
InChIInChI=1S/C19H18INO2/c1-3-22-18-12-14(11-17(20)19(18)23-4-2)10-16(13-21)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b16-10-
InChIKeyRJJORUSYNBNAQX-YBEGLDIGSA-N
XLogP5.15
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.26
LogP ≤ 55.15
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-(4-nitrophenyl)prop-2-enenitrile
CID 126220225
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124550536
(E)-3-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126377301
3-[[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]-2-ethoxy-6-iodophenoxy]methyl]benzoic acid
CID 21375422
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
CID 50884829
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
(E)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126340131
(E)-3-(3,5-diiodo-4-propan-2-yloxyphenyl)-2-phenylprop-2-enenitrile
CID 126371439
3-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3899190
(Z)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2203509
4-[(Z)-2-(3-chloro-4,5-diethoxyphenyl)-1-cyanoethenyl]benzoic acid
CID 2240961
(E)-3-(3-chloro-4,5-diethoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954977

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile (CID 126370380) is (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccccc2)cc(I)c1OCC.
What is the InChIKey of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile?
The InChIKey is RJJORUSYNBNAQX-YBEGLDIGSA-N. The full InChI is InChI=1S/C19H18INO2/c1-3-22-18-12-14(11-17(20)19(18)23-4-2)10-16(13-21)15-8-6-5-7-9-15/h5-12H,3-4H2,1-2H3/b16-10-.
What are the key properties of (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile?
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile has a molecular weight of 419.26 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126370380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).