[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate

C18H18N2O3 — CID 1077021

IUPAC[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccccc1)Cn1cnc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-14(21)23-16(12-22-15-7-3-2-4-8-15)11-20-13-19-17-9-5-6-10-18(17)20/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1
InChIKeySNMPVIPGBNQOSS-INIZCTEOSA-N
MW310.35 g/mol
LogP3.05
Rot. Bonds6

About [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate

[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate (PubChem CID 1077021) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
PubChem CID1077021
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
SMILESCC(=O)O[C@H](COc1ccccc1)Cn1cnc2ccccc21
InChIInChI=1S/C18H18N2O3/c1-14(21)23-16(12-22-15-7-3-2-4-8-15)11-20-13-19-17-9-5-6-10-18(17)20/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1
InChIKeySNMPVIPGBNQOSS-INIZCTEOSA-N
XLogP3.05
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077022
[1-(benzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-yl] acetate
CID 3155816
[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
CID 2946455
[(2S)-1-(4-bromophenoxy)-3-(5,6-dimethylbenzimidazol-1-yl)propan-2-yl] acetate
CID 2197322
4-O-[3-(benzimidazol-1-yl)-2-[(E)-4-methoxy-4-oxobut-2-enoyl]oxypropyl] 1-O-methyl (E)-but-2-enedioate
CID 140732334
[1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 101070696
[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-phenoxypropan-2-yl] acetate
CID 102589815
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
(2R)-1-(benzimidazol-1-yl)-3-(4-chlorophenoxy)propan-2-ol
CID 800546
3-[3-(benzimidazol-1-yl)-2-hydroxypropoxy]benzoic acid
CID 3130415
[(2R)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
CID 851175
[(2S)-1-(2-methylbenzimidazol-1-yl)-3-(3-methylphenoxy)propan-2-yl] acetate
CID 851176

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate?
The IUPAC name of [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate (CID 1077021) is [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate?
The canonical SMILES for [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate is CC(=O)O[C@H](COc1ccccc1)Cn1cnc2ccccc21.
What is the InChIKey of [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate?
The InChIKey is SNMPVIPGBNQOSS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-14(21)23-16(12-22-15-7-3-2-4-8-15)11-20-13-19-17-9-5-6-10-18(17)20/h2-10,13,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate?
[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate has a molecular weight of 310.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate is sourced from PubChem (CID 1077021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).