2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde

C28H24N2O2 — CID 91403707

IUPAC2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde
SMILESO=Cc1cc(OCc2ccccc2)ccc1C#Cc1ccc2nc(C3CCCC3)[nH]c2c1
InChIInChI=1S/C28H24N2O2/c31-18-24-17-25(32-19-21-6-2-1-3-7-21)14-13-22(24)12-10-20-11-15-26-27(16-20)30-28(29-26)23-8-4-5-9-23/h1-3,6-7,11,13-18,23H,4-5,8-9,19H2,(H,29,30)
InChIKeyZJHKURYNDKYTTO-UHFFFAOYSA-N
MW420.51 g/mol
LogP6.01
Rot. Bonds5

About 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde

2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde (PubChem CID 91403707) has the molecular formula C28H24N2O2 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde.

Molecular Properties

Compound Name2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde
PubChem CID91403707
Molecular FormulaC28H24N2O2
Molecular Weight420.51 g/mol
Exact Mass420.18
IUPAC Name2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde
SMILESO=Cc1cc(OCc2ccccc2)ccc1C#Cc1ccc2nc(C3CCCC3)[nH]c2c1
InChIInChI=1S/C28H24N2O2/c31-18-24-17-25(32-19-21-6-2-1-3-7-21)14-13-22(24)12-10-20-11-15-26-27(16-20)30-28(29-26)23-8-4-5-9-23/h1-3,6-7,11,13-18,23H,4-5,8-9,19H2,(H,29,30)
InChIKeyZJHKURYNDKYTTO-UHFFFAOYSA-N
XLogP6.01
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(6-cyano-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 22028923
2-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]-1H-benzimidazole
CID 135290527
2-cyclooctyl-3H-benzimidazole-5-carbonitrile
CID 79004189
4-[(4-chlorophenyl)methoxy]-1-(2-cyclobutyl-3H-benzimidazol-5-yl)pyridin-2-one
CID 123393938
benzyl (2S)-2-[6-[2-[4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 89491865
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
benzyl N-[2-methyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-[2-methyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]ethynyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 58348763
2-cyclopentyl-3H-benzimidazole-5-carboxylic acid
CID 43168815
N-[3-(6-cyano-1H-benzimidazol-2-yl)cyclohexyl]formamide
CID 143700091
5-cyclopentyl-3-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole
CID 146533306
benzyl 4-(6-nitro-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 139827231
2-[6-[4-[2-(1-phenylmethoxycarbonylpiperidin-2-yl)-3H-benzimidazol-5-yl]but-1-en-3-ynyl]-1H-benzimidazol-2-yl]piperidine-1-carboxylic acid
CID 173062561

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde?
The IUPAC name of 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde (CID 91403707) is 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde.
What is the SMILES notation for 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde?
The canonical SMILES for 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde is O=Cc1cc(OCc2ccccc2)ccc1C#Cc1ccc2nc(C3CCCC3)[nH]c2c1.
What is the InChIKey of 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde?
The InChIKey is ZJHKURYNDKYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O2/c31-18-24-17-25(32-19-21-6-2-1-3-7-21)14-13-22(24)12-10-20-11-15-26-27(16-20)30-28(29-26)23-8-4-5-9-23/h1-3,6-7,11,13-18,23H,4-5,8-9,19H2,(H,29,30).
What are the key properties of 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde?
2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde has a molecular weight of 420.51 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-cyclopentyl-3H-benzimidazol-5-yl)ethynyl]-5-phenylmethoxybenzaldehyde is sourced from PubChem (CID 91403707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).