(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile

C20H18IN3O2 — CID 50884829

IUPAC(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(I)c1OCC
InChIInChI=1S/C20H18IN3O2/c1-3-25-18-11-13(10-15(21)19(18)26-4-2)9-14(12-22)20-23-16-7-5-6-8-17(16)24-20/h5-11H,3-4H2,1-2H3,(H,23,24)/b14-9-
InChIKeyTVGHOFXCUYPYTI-ZROIWOOFSA-N
MW459.29 g/mol
LogP5.03
Rot. Bonds6

About (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile

(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile (PubChem CID 50884829) has the molecular formula C20H18IN3O2 and a molecular weight of 459.29 g/mol. Its IUPAC name is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
PubChem CID50884829
Molecular FormulaC20H18IN3O2
Molecular Weight459.29 g/mol
Exact Mass459.04
IUPAC Name(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(I)c1OCC
InChIInChI=1S/C20H18IN3O2/c1-3-25-18-11-13(10-15(21)19(18)26-4-2)9-14(12-22)20-23-16-7-5-6-8-17(16)24-20/h5-11H,3-4H2,1-2H3,(H,23,24)/b14-9-
InChIKeyTVGHOFXCUYPYTI-ZROIWOOFSA-N
XLogP5.03
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.29
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1H-benzimidazol-2-yl)-3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enenitrile
CID 92911756
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enenitrile
CID 7480655
(E)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)prop-2-enenitrile
CID 18229981
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(Z)-2-(1H-benzimidazol-2-yl)-3-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 126388360
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 126378774
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enenitrile
CID 124650780
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 110537446
(Z)-2-(1H-benzimidazol-2-yl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enenitrile
CID 74766378
methyl 2-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-6-ethoxyphenoxy]acetate
CID 2947602
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enenitrile
CID 126379101
(E)-3-(3,4-diethoxy-5-iodophenyl)-2-phenylprop-2-enenitrile
CID 126370380

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile (CID 50884829) is (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc(I)c1OCC.
What is the InChIKey of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile?
The InChIKey is TVGHOFXCUYPYTI-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H18IN3O2/c1-3-25-18-11-13(10-15(21)19(18)26-4-2)9-14(12-22)20-23-16-7-5-6-8-17(16)24-20/h5-11H,3-4H2,1-2H3,(H,23,24)/b14-9-.
What are the key properties of (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile?
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile has a molecular weight of 459.29 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1H-benzimidazol-2-yl)-3-(3,4-diethoxy-5-iodophenyl)prop-2-enenitrile is sourced from PubChem (CID 50884829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).