2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile

C22H23N3O2 — CID 2966921

IUPAC2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
SMILESCC(C)Oc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
InChIInChI=1S/C22H23N3O2/c1-14(2)26-18-10-9-16(21(12-18)27-15(3)4)11-17(13-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,14-15H,1-4H3,(H,24,25)
InChIKeyXXKBJEKNXVOZLJ-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.20
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile (PubChem CID 2966921) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
PubChem CID2966921
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile
SMILESCC(C)Oc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1
InChIInChI=1S/C22H23N3O2/c1-14(2)26-18-10-9-16(21(12-18)27-15(3)4)11-17(13-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,14-15H,1-4H3,(H,24,25)
InChIKeyXXKBJEKNXVOZLJ-UHFFFAOYSA-N
XLogP5.20
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-[4-(diethylamino)-2-propan-2-yloxyphenyl]prop-2-enenitrile
CID 2850763
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(Z)-2-(1H-benzimidazol-2-yl)-3-(2,4-dipropoxyphenyl)prop-2-enenitrile
CID 74766132
(Z)-2-(1H-benzimidazol-2-yl)-3-(3,5-dibromo-2-propan-2-yloxyphenyl)prop-2-enenitrile
CID 18527079
(E)-2-(1H-benzimidazol-2-yl)-3-(2-butoxyphenyl)prop-2-enenitrile
CID 5291806
(E)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 5291027
2-(1H-benzimidazol-2-yl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enenitrile
CID 3480917
(Z)-2-(1H-benzimidazol-2-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-enenitrile
CID 92971882
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
(E)-3-(5-bromo-2-propan-2-yloxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 5287094
(Z)-2-(1H-benzimidazol-2-yl)-3-[2-butoxy-4-(diethylamino)phenyl]prop-2-enenitrile
CID 18527077
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 86775933

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile (CID 2966921) is 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile is CC(C)Oc1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile?
The InChIKey is XXKBJEKNXVOZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(2)26-18-10-9-16(21(12-18)27-15(3)4)11-17(13-23)22-24-19-7-5-6-8-20(19)25-22/h5-12,14-15H,1-4H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile has a molecular weight of 361.45 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-3-[2,4-di(propan-2-yloxy)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2966921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).