2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C24H18ClN3O2 — CID 3103676

IUPAC2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H18ClN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyZYMUOURINAGDSO-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.87
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 3103676) has the molecular formula C24H18ClN3O2 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID3103676
Molecular FormulaC24H18ClN3O2
Molecular Weight415.88 g/mol
Exact Mass415.11
IUPAC Name2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1Cl
InChIInChI=1S/C24H18ClN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)
InChIKeyZYMUOURINAGDSO-UHFFFAOYSA-N
XLogP5.87
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.87
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-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 3103676) is 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(C=C(C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccccc1Cl.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is ZYMUOURINAGDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2/c1-29-23-13-16(10-11-22(23)30-15-17-6-2-3-7-19(17)25)12-18(14-26)24-27-20-8-4-5-9-21(20)28-24/h2-13H,15H2,1H3,(H,27,28).
What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
2-(1H-benzimidazol-2-yl)-3-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 415.88 g/mol, XLogP of 5.87, 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-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 3103676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).