methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride

C33H41ClN2O5S — CID 18184936

IUPACmethyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride
SMILESCOC(=O)C(C)(O)c1ccc(OC(C)c2nc3ccc(Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3[nH]2)cc1.Cl
InChIInChI=1S/C33H40N2O5S.ClH/c1-19(40-21-12-10-20(11-13-21)33(8,38)30(37)39-9)29-34-26-15-14-22(18-27(26)35-29)41-23-16-24(31(2,3)4)28(36)25(17-23)32(5,6)7;/h10-19,36,38H,1-9H3,(H,34,35);1H
InChIKeyKTIHFZYYLXMXJQ-UHFFFAOYSA-N
MW613.22 g/mol
LogP7.96
Rot. Bonds7

About methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride

methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride (PubChem CID 18184936) has the molecular formula C33H41ClN2O5S and a molecular weight of 613.22 g/mol. Its IUPAC name is methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride
PubChem CID18184936
Molecular FormulaC33H41ClN2O5S
Molecular Weight613.22 g/mol
Exact Mass612.24
IUPAC Namemethyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride
SMILESCOC(=O)C(C)(O)c1ccc(OC(C)c2nc3ccc(Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3[nH]2)cc1.Cl
InChIInChI=1S/C33H40N2O5S.ClH/c1-19(40-21-12-10-20(11-13-21)33(8,38)30(37)39-9)29-34-26-15-14-22(18-27(26)35-29)41-23-16-24(31(2,3)4)28(36)25(17-23)32(5,6)7;/h10-19,36,38H,1-9H3,(H,34,35);1H
InChIKeyKTIHFZYYLXMXJQ-UHFFFAOYSA-N
XLogP7.96
TPSA104.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.22
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride?
The IUPAC name of methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride (CID 18184936) is methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride.
What is the SMILES notation for methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride?
The canonical SMILES for methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride is COC(=O)C(C)(O)c1ccc(OC(C)c2nc3ccc(Sc4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)cc3[nH]2)cc1.Cl.
What is the InChIKey of methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride?
The InChIKey is KTIHFZYYLXMXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N2O5S.ClH/c1-19(40-21-12-10-20(11-13-21)33(8,38)30(37)39-9)29-34-26-15-14-22(18-27(26)35-29)41-23-16-24(31(2,3)4)28(36)25(17-23)32(5,6)7;/h10-19,36,38H,1-9H3,(H,34,35);1H.
What are the key properties of methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride?
methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride has a molecular weight of 613.22 g/mol, XLogP of 7.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-[6-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-1H-benzimidazol-2-yl]ethoxy]phenyl]-2-hydroxypropanoate;hydrochloride is sourced from PubChem (CID 18184936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).