methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate

C22H20N2O4 — CID 23736459

IUPACmethyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC(O)Cn1cnc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-27-22(26)18-10-15-6-2-3-7-16(15)11-21(18)28-13-17(25)12-24-14-23-19-8-4-5-9-20(19)24/h2-11,14,17,25H,12-13H2,1H3
InChIKeyHVBMCFBKKSXHTG-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.42
Rot. Bonds6

About methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate

methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate (PubChem CID 23736459) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
PubChem CID23736459
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Namemethyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate
SMILESCOC(=O)c1cc2ccccc2cc1OCC(O)Cn1cnc2ccccc21
InChIInChI=1S/C22H20N2O4/c1-27-22(26)18-10-15-6-2-3-7-16(15)11-21(18)28-13-17(25)12-24-14-23-19-8-4-5-9-20(19)24/h2-11,14,17,25H,12-13H2,1H3
InChIKeyHVBMCFBKKSXHTG-UHFFFAOYSA-N
XLogP3.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(benzimidazol-1-yl)-3-(2-methoxyphenoxy)propan-2-ol
CID 879495
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
1-(benzimidazol-1-yl)-3-(2-methylquinolin-4-yl)oxypropan-2-ol
CID 10472007
1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 583226
(2R)-1-(benzimidazol-1-yl)-3-(4-iodophenoxy)propan-2-ol
CID 1120288
2-[(2S)-3-(benzimidazol-1-yl)-2-hydroxypropoxy]anthracene-9,10-dione
CID 7182495
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
1-(2-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol
CID 62269353
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
1-(4-aminophenoxy)-3-(benzimidazol-1-yl)propan-2-ol;dihydrochloride
CID 46736435
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate?
The IUPAC name of methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate (CID 23736459) is methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate is COC(=O)c1cc2ccccc2cc1OCC(O)Cn1cnc2ccccc21.
What is the InChIKey of methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate?
The InChIKey is HVBMCFBKKSXHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-27-22(26)18-10-15-6-2-3-7-16(15)11-21(18)28-13-17(25)12-24-14-23-19-8-4-5-9-20(19)24/h2-11,14,17,25H,12-13H2,1H3.
What are the key properties of methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate?
methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]naphthalene-2-carboxylate is sourced from PubChem (CID 23736459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).