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

C24H18FN3O2 — CID 5292916

IUPAC(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18FN3O2/c1-29-23-13-17(8-11-22(23)30-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-12+
InChIKeyXVNGOOYRULSKGT-LDADJPATSA-N
MW399.43 g/mol
LogP5.35
Rot. Bonds6

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

(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 5292916) has the molecular formula C24H18FN3O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID5292916
Molecular FormulaC24H18FN3O2
Molecular Weight399.43 g/mol
Exact Mass399.14
IUPAC Name(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C24H18FN3O2/c1-29-23-13-17(8-11-22(23)30-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-12+
InChIKeyXVNGOOYRULSKGT-LDADJPATSA-N
XLogP5.35
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.43
LogP ≤ 55.35
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-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 5292916) is (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is XVNGOOYRULSKGT-LDADJPATSA-N. The full InChI is InChI=1S/C24H18FN3O2/c1-29-23-13-17(8-11-22(23)30-15-16-6-9-19(25)10-7-16)12-18(14-26)24-27-20-4-2-3-5-21(20)28-24/h2-13H,15H2,1H3,(H,27,28)/b18-12+.
What are the key properties of (E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 399.43 g/mol, XLogP of 5.35, 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-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 5292916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).