(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C24H17ClFN3O — CID 5287096

IUPAC(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(OCc4c(F)cccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C24H17ClFN3O/c1-15-5-10-22-23(11-15)29-24(28-22)17(13-27)12-16-6-8-18(9-7-16)30-14-19-20(25)3-2-4-21(19)26/h2-12H,14H2,1H3,(H,28,29)/b17-12+
InChIKeySWTLEZDHTITIIP-SFQUDFHCSA-N
MW417.87 g/mol
LogP6.31
Rot. Bonds5

About (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile

(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5287096) has the molecular formula C24H17ClFN3O and a molecular weight of 417.87 g/mol. Its IUPAC name is (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5287096
Molecular FormulaC24H17ClFN3O
Molecular Weight417.87 g/mol
Exact Mass417.10
IUPAC Name(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1ccc2nc(/C(C#N)=C/c3ccc(OCc4c(F)cccc4Cl)cc3)[nH]c2c1
InChIInChI=1S/C24H17ClFN3O/c1-15-5-10-22-23(11-15)29-24(28-22)17(13-27)12-16-6-8-18(9-7-16)30-14-19-20(25)3-2-4-21(19)26/h2-12H,14H2,1H3,(H,28,29)/b17-12+
InChIKeySWTLEZDHTITIIP-SFQUDFHCSA-N
XLogP6.31
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.87
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5287096) is (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1ccc2nc(/C(C#N)=C/c3ccc(OCc4c(F)cccc4Cl)cc3)[nH]c2c1.
What is the InChIKey of (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is SWTLEZDHTITIIP-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H17ClFN3O/c1-15-5-10-22-23(11-15)29-24(28-22)17(13-27)12-16-6-8-18(9-7-16)30-14-19-20(25)3-2-4-21(19)26/h2-12H,14H2,1H3,(H,28,29)/b17-12+.
What are the key properties of (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 417.87 g/mol, XLogP of 6.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5287096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).