4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile

C27H22FN3O2 — CID 46701484

IUPAC4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cc2F)c1OCC1CC1
InChIInChI=1S/C27H22FN3O2/c1-32-25-8-4-5-20(27(25)33-17-18-9-10-18)12-14-26-30-22-6-2-3-7-24(22)31(26)23-13-11-19(16-29)15-21(23)28/h2-8,11-15,18H,9-10,17H2,1H3/b14-12+
InChIKeyXSMCLNVFHZVJLQ-WYMLVPIESA-N
MW439.49 g/mol
LogP6.00
Rot. Bonds7

About 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile

4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile (PubChem CID 46701484) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
PubChem CID46701484
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cc2F)c1OCC1CC1
InChIInChI=1S/C27H22FN3O2/c1-32-25-8-4-5-20(27(25)33-17-18-9-10-18)12-14-26-30-22-6-2-3-7-24(22)31(26)23-13-11-19(16-29)15-21(23)28/h2-8,11-15,18H,9-10,17H2,1H3/b14-12+
InChIKeyXSMCLNVFHZVJLQ-WYMLVPIESA-N
XLogP6.00
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile?
The IUPAC name of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile (CID 46701484) is 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile is COc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C#N)cc2F)c1OCC1CC1.
What is the InChIKey of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile?
The InChIKey is XSMCLNVFHZVJLQ-WYMLVPIESA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-32-25-8-4-5-20(27(25)33-17-18-9-10-18)12-14-26-30-22-6-2-3-7-24(22)31(26)23-13-11-19(16-29)15-21(23)28/h2-8,11-15,18H,9-10,17H2,1H3/b14-12+.
What are the key properties of 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile?
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile has a molecular weight of 439.49 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 46701484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).