6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid

C27H25N3O4 — CID 141329500

IUPAC6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C(=O)O)cn2)c1OC1CCCC1
InChIInChI=1S/C27H25N3O4/c1-33-23-12-6-7-18(26(23)34-20-8-2-3-9-20)13-16-25-29-21-10-4-5-11-22(21)30(25)24-15-14-19(17-28-24)27(31)32/h4-7,10-17,20H,2-3,8-9H2,1H3,(H,31,32)/b16-13+
InChIKeyIOEJKGVGUBGISL-DTQAZKPQSA-N
MW455.51 g/mol
LogP5.62
Rot. Bonds7

About 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid

6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 141329500) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid
PubChem CID141329500
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid
SMILESCOc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C(=O)O)cn2)c1OC1CCCC1
InChIInChI=1S/C27H25N3O4/c1-33-23-12-6-7-18(26(23)34-20-8-2-3-9-20)13-16-25-29-21-10-4-5-11-22(21)30(25)24-15-14-19(17-28-24)27(31)32/h4-7,10-17,20H,2-3,8-9H2,1H3,(H,31,32)/b16-13+
InChIKeyIOEJKGVGUBGISL-DTQAZKPQSA-N
XLogP5.62
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]-1-pyridazin-3-ylbenzimidazole
CID 141329504
1-(5-chloro-2-pyridinyl)-2-[(E)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazole
CID 58477815
6-[2-[(E)-2-(3-methoxy-2-propan-2-yloxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
CID 46701078
6-[2-[(Z)-2-[3-methoxy-2-(2-methylpropoxy)phenyl]ethenyl]benzimidazol-1-yl]pyridine-3-carbonitrile
CID 46701080
1-(5-bromopyrimidin-2-yl)-2-[2-(2,3-dimethoxyphenyl)ethenyl]benzimidazole
CID 91453105
6-[2-[2-[2-cyclopentyloxy-3-(difluoromethoxy)phenyl]ethenyl]-5,6-difluorobenzimidazol-1-yl]pyridine-3-carbonitrile
CID 67429336
2-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-4-fluorobenzonitrile
CID 142789293
1-(3,5-dichloro-2-pyridinyl)-2-[(E)-2-(3-methoxy-2-phenylmethoxyphenyl)ethenyl]benzimidazole
CID 46701004
3-(2-cyclopentyloxy-3-methoxyphenyl)prop-2-enoyl azide
CID 91053667
4-[2-[(E)-2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]benzimidazol-1-yl]-3-fluorobenzonitrile
CID 46701484
3-bromo-2-[2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67547244
2-[2-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethenyl]-1-(4-fluoro-3-isocyanophenyl)benzimidazole
CID 76798464

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid (CID 141329500) is 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid is COc1cccc(/C=C/c2nc3ccccc3n2-c2ccc(C(=O)O)cn2)c1OC1CCCC1.
What is the InChIKey of 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IOEJKGVGUBGISL-DTQAZKPQSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-33-23-12-6-7-18(26(23)34-20-8-2-3-9-20)13-16-25-29-21-10-4-5-11-22(21)30(25)24-15-14-19(17-28-24)27(31)32/h4-7,10-17,20H,2-3,8-9H2,1H3,(H,31,32)/b16-13+.
What are the key properties of 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid?
6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 455.51 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(E)-2-(2-cyclopentyloxy-3-methoxyphenyl)ethenyl]benzimidazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 141329500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).