4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile

C21H17BrN4O2 — CID 71950514

IUPAC4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
SMILESCOc1cc(OCCCC#N)c(Br)cc1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17BrN4O2/c1-27-19-12-20(28-9-5-4-8-23)16(22)11-14(19)10-15(13-24)21-25-17-6-2-3-7-18(17)26-21/h2-3,6-7,10-12H,4-5,9H2,1H3,(H,25,26)
InChIKeyRSSLPTPMIZYYEI-UHFFFAOYSA-N
MW437.30 g/mol
LogP5.08
Rot. Bonds7

About 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile

4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile (PubChem CID 71950514) has the molecular formula C21H17BrN4O2 and a molecular weight of 437.30 g/mol. Its IUPAC name is 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
PubChem CID71950514
Molecular FormulaC21H17BrN4O2
Molecular Weight437.30 g/mol
Exact Mass436.05
IUPAC Name4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile
SMILESCOc1cc(OCCCC#N)c(Br)cc1C=C(C#N)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H17BrN4O2/c1-27-19-12-20(28-9-5-4-8-23)16(22)11-14(19)10-15(13-24)21-25-17-6-2-3-7-18(17)26-21/h2-3,6-7,10-12H,4-5,9H2,1H3,(H,25,26)
InChIKeyRSSLPTPMIZYYEI-UHFFFAOYSA-N
XLogP5.08
TPSA94.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.30
LogP ≤ 55.08
H-Bond Donors ≤ 51
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'}

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Related Compounds

(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 21231161
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
(E)-2-(1H-benzimidazol-2-yl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enenitrile
CID 5290548
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
(E)-2-(1H-benzimidazol-2-yl)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
CID 126375652
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 18527079

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile?
The IUPAC name of 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile (CID 71950514) is 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile.
What is the SMILES notation for 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile?
The canonical SMILES for 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile is COc1cc(OCCCC#N)c(Br)cc1C=C(C#N)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile?
The InChIKey is RSSLPTPMIZYYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O2/c1-27-19-12-20(28-9-5-4-8-23)16(22)11-14(19)10-15(13-24)21-25-17-6-2-3-7-18(17)26-21/h2-3,6-7,10-12H,4-5,9H2,1H3,(H,25,26).
What are the key properties of 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile?
4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile has a molecular weight of 437.30 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-bromo-5-methoxyphenoxy]butanenitrile is sourced from PubChem (CID 71950514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).