3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid

C18H18N2O4 — CID 139809522

IUPAC3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
SMILESO=C(O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H18N2O4/c21-12-8-13(15(22)10-17(23)24)18-14(9-12)19-16(20-18)7-6-11-4-2-1-3-5-11/h1-5,8-9,15,21-22H,6-7,10H2,(H,19,20)(H,23,24)
InChIKeyUCLVBNAUWYMTBO-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.56
Rot. Bonds6

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

3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid (PubChem CID 139809522) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
PubChem CID139809522
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
SMILESO=C(O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12
InChIInChI=1S/C18H18N2O4/c21-12-8-13(15(22)10-17(23)24)18-14(9-12)19-16(20-18)7-6-11-4-2-1-3-5-11/h1-5,8-9,15,21-22H,6-7,10H2,(H,19,20)(H,23,24)
InChIKeyUCLVBNAUWYMTBO-UHFFFAOYSA-N
XLogP2.56
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22464950
3-amino-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid
CID 139809523
ethyl 2-hydroxy-2-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]acetate
CID 22464951
methyl 2-(2-phenylethyl)-1H-benzimidazole-4-carboxylate
CID 115357526
2-[[2-(2-phenylethyl)-1H-benzimidazol-4-yl]methoxymethyl]benzoic acid
CID 57211067
ethyl 3-(benzenesulfonamido)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoate
CID 22465006
[5,6-dimethyl-2-(3-phenylpropyl)-1H-benzimidazol-4-yl]-phenylmethanone
CID 22734822
5,6-difluoro-2-(2-phenylethyl)-1H-benzimidazole
CID 60978368
methyl 2-[[5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazol-4-yl]methyl]benzoate
CID 139890855
ethyl (E)-3-[2-(2-phenylethyl)-1H-benzimidazol-4-yl]prop-2-enoate
CID 22464991
tetrakis(5,6-dimethyl-2-(2-phenylethyl)-1H-benzimidazole);dihydrate
CID 139062819
6-chloro-2-(2-phenylethyl)-1H-imidazo[4,5-b]pyridine
CID 82142267

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid (CID 139809522) is 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid is O=C(O)CC(O)c1cc(O)cc2[nH]c(CCc3ccccc3)nc12.
What is the InChIKey of 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
The InChIKey is UCLVBNAUWYMTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-12-8-13(15(22)10-17(23)24)18-14(9-12)19-16(20-18)7-6-11-4-2-1-3-5-11/h1-5,8-9,15,21-22H,6-7,10H2,(H,19,20)(H,23,24).
What are the key properties of 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid?
3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid has a molecular weight of 326.35 g/mol, XLogP of 2.56, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[6-hydroxy-2-(2-phenylethyl)-1H-benzimidazol-4-yl]propanoic acid is sourced from PubChem (CID 139809522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).