(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

C24H17Cl2N3O2 — CID 5292880

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H17Cl2N3O2/c1-30-22-12-15(10-17(13-27)24-28-20-8-4-5-9-21(20)29-24)11-19(26)23(22)31-14-16-6-2-3-7-18(16)25/h2-12H,14H2,1H3,(H,28,29)/b17-10+
InChIKeyDPVKIRJHWIXGEC-LICLKQGHSA-N
MW450.33 g/mol
LogP6.52
Rot. Bonds6

About (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile

(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (PubChem CID 5292880) has the molecular formula C24H17Cl2N3O2 and a molecular weight of 450.33 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
PubChem CID5292880
Molecular FormulaC24H17Cl2N3O2
Molecular Weight450.33 g/mol
Exact Mass449.07
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C24H17Cl2N3O2/c1-30-22-12-15(10-17(13-27)24-28-20-8-4-5-9-21(20)29-24)11-19(26)23(22)31-14-16-6-2-3-7-18(16)25/h2-12H,14H2,1H3,(H,28,29)/b17-10+
InChIKeyDPVKIRJHWIXGEC-LICLKQGHSA-N
XLogP6.52
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.33
LogP ≤ 56.52
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 (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile (CID 5292880) is (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCc1ccccc1Cl.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
The InChIKey is DPVKIRJHWIXGEC-LICLKQGHSA-N. The full InChI is InChI=1S/C24H17Cl2N3O2/c1-30-22-12-15(10-17(13-27)24-28-20-8-4-5-9-21(20)29-24)11-19(26)23(22)31-14-16-6-2-3-7-18(16)25/h2-12H,14H2,1H3,(H,28,29)/b17-10+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile has a molecular weight of 450.33 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1H-benzimidazol-2-yl)-3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5292880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).