[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate

C20H22N2O4 — CID 1307155

IUPAC[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate
SMILESCOc1cccc(OC[C@H](Cn2c(C)nc3ccccc32)OC(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-14-21-19-9-4-5-10-20(19)22(14)12-18(26-15(2)23)13-25-17-8-6-7-16(11-17)24-3/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYNXXKXKBXVCTHU-SFHVURJKSA-N
MW354.41 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate

[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate (PubChem CID 1307155) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate
PubChem CID1307155
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate
SMILESCOc1cccc(OC[C@H](Cn2c(C)nc3ccccc32)OC(C)=O)c1
InChIInChI=1S/C20H22N2O4/c1-14-21-19-9-4-5-10-20(19)22(14)12-18(26-15(2)23)13-25-17-8-6-7-16(11-17)24-3/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1
InChIKeyYNXXKXKBXVCTHU-SFHVURJKSA-N
XLogP3.36
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
CID 851176
[(2R)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
CID 851175
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
(2S)-1-[2-[(1R)-1-hydroxyethyl]benzimidazol-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7425022
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
(2R)-1-[4-[(2R)-2-hydroxy-3-(2-methylbenzimidazol-1-yl)propoxy]phenoxy]-3-(2-methylbenzimidazol-1-yl)propan-2-ol
CID 1151095
3-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]benzamide
CID 40716416
N-[1-[1-[3-(3-methoxyphenoxy)propyl]benzimidazol-2-yl]ethyl]acetamide
CID 16968167
(2R)-1-(2-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2062293
2-(2-methylbenzimidazol-1-yl)ethane-1,1-diol
CID 134100901
N-[1-[1-[2-(3-methoxyphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2,2-dimethylpropanamide
CID 16969373

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate?
The IUPAC name of [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate (CID 1307155) is [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate is COc1cccc(OC[C@H](Cn2c(C)nc3ccccc32)OC(C)=O)c1.
What is the InChIKey of [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate?
The InChIKey is YNXXKXKBXVCTHU-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-14-21-19-9-4-5-10-20(19)22(14)12-18(26-15(2)23)13-25-17-8-6-7-16(11-17)24-3/h4-11,18H,12-13H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate?
[(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate has a molecular weight of 354.41 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methoxyphenoxy)-3-(2-methylbenzimidazol-1-yl)propan-2-yl] acetate is sourced from PubChem (CID 1307155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).