methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C26H28N2O4 — CID 172634341

IUPACmethyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CC=C(c4cccc(O)c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C26H28N2O4/c1-31-26(30)20-9-10-23-24(15-20)28(16-22-11-12-32-22)25(27-23)13-17-5-7-18(8-6-17)19-3-2-4-21(29)14-19/h2-4,7,9-10,14-15,17,22,29H,5-6,8,11-13,16H2,1H3/t17?,22-/m0/s1
InChIKeyJEBXQBOSNYDZJZ-UGNFMNBCSA-N
MW432.52 g/mol
LogP4.74
Rot. Bonds6

About methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 172634341) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID172634341
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CC3CC=C(c4cccc(O)c4)CC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C26H28N2O4/c1-31-26(30)20-9-10-23-24(15-20)28(16-22-11-12-32-22)25(27-23)13-17-5-7-18(8-6-17)19-3-2-4-21(29)14-19/h2-4,7,9-10,14-15,17,22,29H,5-6,8,11-13,16H2,1H3/t17?,22-/m0/s1
InChIKeyJEBXQBOSNYDZJZ-UGNFMNBCSA-N
XLogP4.74
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Related Compounds

methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 169178257
methyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737939
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
2-[[4-[6-[(4-isocyano-1-benzofuran-7-yl)methoxy]-2-pyridinyl]cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 177129293
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[2,3,6-trifluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzimidazole-5-carboxylate
CID 167438664
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167686102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 172634341) is methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CC3CC=C(c4cccc(O)c4)CC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is JEBXQBOSNYDZJZ-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-31-26(30)20-9-10-23-24(15-20)28(16-22-11-12-32-22)25(27-23)13-17-5-7-18(8-6-17)19-3-2-4-21(29)14-19/h2-4,7,9-10,14-15,17,22,29H,5-6,8,11-13,16H2,1H3/t17?,22-/m0/s1.
What are the key properties of methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-hydroxyphenyl)cyclohex-3-en-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 172634341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).