ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate

C20H22N2O4 — CID 22464950

IUPACethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
SMILESCCOC(=O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H22N2O4/c1-2-26-19(25)12-17(24)15-10-14(23)11-16-20(15)22-18(21-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,23-24H,2,8-9,12H2,1H3,(H,21,22)
InChIKeyPUAOWONYWFCWHY-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.04
Rot. Bonds7

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

ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate (PubChem CID 22464950) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
PubChem CID22464950
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nameethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
SMILESCCOC(=O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C20H22N2O4/c1-2-26-19(25)12-17(24)15-10-14(23)11-16-20(15)22-18(21-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,23-24H,2,8-9,12H2,1H3,(H,21,22)
InChIKeyPUAOWONYWFCWHY-UHFFFAOYSA-N
XLogP3.04
TPSA95.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-hydroxy-2-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]acetate
CID 22464951
3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
CID 139809523
ethyl 3-(benzenesulfonamido)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22465006
ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
CID 22464991
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-hydroxy-3-(2-hydroxyphenyl)propanoate
CID 11183417
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate
CID 171504478
ethyl (3S)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 13023961
methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
CID 139890855
ethyl 2-[4-[[4-[2-(1H-benzimidazol-2-yl)ethyl]phenyl]carbamoylamino]phenyl]acetate
CID 46382279
ethyl 3-bromo-5-phenylpentanoate
CID 18918606

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate?
The IUPAC name of ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate (CID 22464950) is ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate.
What is the SMILES notation for ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate?
The canonical SMILES for ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate is CCOC(=O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate?
The InChIKey is PUAOWONYWFCWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-26-19(25)12-17(24)15-10-14(23)11-16-20(15)22-18(21-16)9-8-13-6-4-3-5-7-13/h3-7,10-11,17,23-24H,2,8-9,12H2,1H3,(H,21,22).
What are the key properties of ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate?
ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate has a molecular weight of 354.41 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate is sourced from PubChem (CID 22464950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).