ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate

C20H21ClN2O3 — CID 22465007

IUPACethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H21ClN2O3/c1-2-26-19(25)12-17(24)15-10-14(21)11-16-20(15)23-18(22-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,24H,2,8-9,12H2,1H3,(H,22,23)
InChIKeyDSVJPRXGTOCHJK-UHFFFAOYSA-N
MW372.85 g/mol
LogP3.99
Rot. Bonds7

About ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate

ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate (PubChem CID 22465007) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate
PubChem CID22465007
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Nameethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate
SMILESCCOC(=O)CC(O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H21ClN2O3/c1-2-26-19(25)12-17(24)15-10-14(21)11-16-20(15)23-18(22-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,24H,2,8-9,12H2,1H3,(H,22,23)
InChIKeyDSVJPRXGTOCHJK-UHFFFAOYSA-N
XLogP3.99
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate?
The IUPAC name of ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate (CID 22465007) is ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate.
What is the SMILES notation for ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate?
The canonical SMILES for ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate is CCOC(=O)CC(O)c1cc(Cl)cc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate?
The InChIKey is DSVJPRXGTOCHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-2-26-19(25)12-17(24)15-10-14(21)11-16-20(15)23-18(22-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,24H,2,8-9,12H2,1H3,(H,22,23).
What are the key properties of ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate?
ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate has a molecular weight of 372.85 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-chloro-2-(2-phenylethyl)-1H-benzimidazol-4-yl]-3-hydroxypropanoate is sourced from PubChem (CID 22465007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).