2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile

C27H24Cl2N4O — CID 2852534

About 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile

2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile (PubChem CID 2852534) has the molecular formula C27H24Cl2N4O and a molecular weight of 491.42 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile
• PubChem CID: 2852534
• Molecular Formula: C27H24Cl2N4O
• Molecular Weight: 491.42 g/mol
• Exact Mass: 490.13
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile
• SMILES: CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OCc2ccc(Cl)cc2Cl)c1
• InChI: InChI=1S/C27H24Cl2N4O/c1-3-33(4-2)22-12-10-18(26(15-22)34-17-19-9-11-21(28)14-23(19)29)13-20(16-30)27-31-24-7-5-6-8-25(24)32-27/h5-15H,3-4,17H2,1-2H3,(H,31,32)
• InChIKey: JPUQPJJJWXTEGN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 64.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.42
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile (CID 2852534) is 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile is CCN(CC)c1ccc(C=C(C#N)c2nc3ccccc3[nH]2)c(OCc2ccc(Cl)cc2Cl)c1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile?

The InChIKey is JPUQPJJJWXTEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O/c1-3-33(4-2)22-12-10-18(26(15-22)34-17-19-9-11-21(28)14-23(19)29)13-20(16-30)27-31-24-7-5-6-8-25(24)32-27/h5-15H,3-4,17H2,1-2H3,(H,31,32).

What are the key properties of 2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile?

2-(1H-benzimidazol-2-yl)-3-[2-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile has a molecular weight of 491.42 g/mol, XLogP of 7.36, 8 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-[(2,4-dichlorophenyl)methoxy]-4-(diethylamino)phenyl]prop-2-enenitrile is sourced from PubChem (CID 2852534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).