2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole

C27H22FN3O2 — CID 76798464

IUPAC2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
SMILES[C-]#[N+]c1cc(-n2c(C=Cc3cccc(OC)c3OCC3CC3)nc3ccccc32)ccc1F
InChIInChI=1S/C27H22FN3O2/c1-29-23-16-20(13-14-21(23)28)31-24-8-4-3-7-22(24)30-26(31)15-12-19-6-5-9-25(32-2)27(19)33-17-18-10-11-18/h3-9,12-16,18H,10-11,17H2,2H3
InChIKeyOQKFDCAMRXXCFY-UHFFFAOYSA-N
MW439.49 g/mol
LogP6.68
Rot. Bonds7

About 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole

2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole (PubChem CID 76798464) has the molecular formula C27H22FN3O2 and a molecular weight of 439.49 g/mol. Its IUPAC name is 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole.

Molecular Properties

Compound Name2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
PubChem CID76798464
Molecular FormulaC27H22FN3O2
Molecular Weight439.49 g/mol
Exact Mass439.17
IUPAC Name2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
SMILES[C-]#[N+]c1cc(-n2c(C=Cc3cccc(OC)c3OCC3CC3)nc3ccccc32)ccc1F
InChIInChI=1S/C27H22FN3O2/c1-29-23-16-20(13-14-21(23)28)31-24-8-4-3-7-22(24)30-26(31)15-12-19-6-5-9-25(32-2)27(19)33-17-18-10-11-18/h3-9,12-16,18H,10-11,17H2,2H3
InChIKeyOQKFDCAMRXXCFY-UHFFFAOYSA-N
XLogP6.68
TPSA40.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.49
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
CID 46701484
2-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-4-fluorobenzonitrile
CID 142789293
1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
CID 58477815
3-(3-chloro-4-fluorophenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966990
1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole
CID 46701004
1-(5-bromopyrimidin-2-yl)-2-[2-(2,3-dimethoxyphenyl)ethenyl]benzimidazole
CID 91453105
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-3-(3-fluoro-4-methylphenyl)quinazolin-4-one
CID 20966989
2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-6,8-difluoro-3-methylchromen-4-one
CID 143993574
6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
CID 46701080
2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-pyridazin-3-ylbenzimidazole
CID 141329504
3-(3,4-dimethoxyphenyl)-2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]quinazolin-4-one
CID 20966993
6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid
CID 141329500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole?
The IUPAC name of 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole (CID 76798464) is 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole.
What is the SMILES notation for 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole?
The canonical SMILES for 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole is [C-]#[N+]c1cc(-n2c(C=Cc3cccc(OC)c3OCC3CC3)nc3ccccc32)ccc1F.
What is the InChIKey of 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole?
The InChIKey is OQKFDCAMRXXCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O2/c1-29-23-16-20(13-14-21(23)28)31-24-8-4-3-7-22(24)30-26(31)15-12-19-6-5-9-25(32-2)27(19)33-17-18-10-11-18/h3-9,12-16,18H,10-11,17H2,2H3.
What are the key properties of 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole?
2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole has a molecular weight of 439.49 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole is sourced from PubChem (CID 76798464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).