2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

C24H19N3O2 — CID 2789834

IUPAC2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C24H19N3O2/c1-28-23-14-18(11-12-22(23)29-16-17-7-3-2-4-8-17)13-19(15-25)24-26-20-9-5-6-10-21(20)27-24/h2-14H,16H2,1H3,(H,26,27)
InChIKeyIOXWPRNLZHPORU-UHFFFAOYSA-N
MW381.44 g/mol
LogP5.21
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (PubChem CID 2789834) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
PubChem CID2789834
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1
InChIInChI=1S/C24H19N3O2/c1-28-23-14-18(11-12-22(23)29-16-17-7-3-2-4-8-17)13-19(15-25)24-26-20-9-5-6-10-21(20)27-24/h2-14H,16H2,1H3,(H,26,27)
InChIKeyIOXWPRNLZHPORU-UHFFFAOYSA-N
XLogP5.21
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile (CID 2789834) is 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
The InChIKey is IOXWPRNLZHPORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-28-23-14-18(11-12-22(23)29-16-17-7-3-2-4-8-17)13-19(15-25)24-26-20-9-5-6-10-21(20)27-24/h2-14H,16H2,1H3,(H,26,27).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile has a molecular weight of 381.44 g/mol, XLogP of 5.21, 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-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 2789834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).