[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate

C19H19ClN2O3 — CID 2946455

IUPAC[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)OC(COc1cc(C)ccc1Cl)Cn1cnc2ccccc21
InChIInChI=1S/C19H19ClN2O3/c1-13-7-8-16(20)19(9-13)24-11-15(25-14(2)23)10-22-12-21-17-5-3-4-6-18(17)22/h3-9,12,15H,10-11H2,1-2H3
InChIKeyZMPOSJDLWAEBNB-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.01
Rot. Bonds6

About [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate

[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate (PubChem CID 2946455) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate.

Molecular Properties

Compound Name[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
PubChem CID2946455
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Name[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate
SMILESCC(=O)OC(COc1cc(C)ccc1Cl)Cn1cnc2ccccc21
InChIInChI=1S/C19H19ClN2O3/c1-13-7-8-16(20)19(9-13)24-11-15(25-14(2)23)10-22-12-21-17-5-3-4-6-18(17)22/h3-9,12,15H,10-11H2,1-2H3
InChIKeyZMPOSJDLWAEBNB-UHFFFAOYSA-N
XLogP4.01
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(benzimidazol-1-yl)-3-phenoxypropan-2-yl] acetate
CID 1077021
[(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
[(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
[(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
(2R)-1-(benzimidazol-1-yl)-3-(2-methylphenoxy)propan-2-ol
CID 819220
(2S)-1-(2-benzylbenzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-ol
CID 26741924
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
methyl 2-amino-3-(benzimidazol-1-yl)propanoate
CID 20794416

Frequently Asked Questions

What is the IUPAC name of [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate?
The IUPAC name of [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate (CID 2946455) is [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate.
What is the SMILES notation for [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate?
The canonical SMILES for [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate is CC(=O)OC(COc1cc(C)ccc1Cl)Cn1cnc2ccccc21.
What is the InChIKey of [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate?
The InChIKey is ZMPOSJDLWAEBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O3/c1-13-7-8-16(20)19(9-13)24-11-15(25-14(2)23)10-22-12-21-17-5-3-4-6-18(17)22/h3-9,12,15H,10-11H2,1-2H3.
What are the key properties of [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate?
[1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate has a molecular weight of 358.83 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(benzimidazol-1-yl)-3-(2-chloro-5-methylphenoxy)propan-2-yl] acetate is sourced from PubChem (CID 2946455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).