3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid

C20H22N2O6 — CID 18467708

IUPAC3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
SMILESCOc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H22N2O6/c1-26-16-10-13(11-17(27-2)19(16)28-3)12-22-15-7-5-4-6-14(15)21(20(22)25)9-8-18(23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyRRWFQKCYVNAWIT-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.35
Rot. Bonds8

About 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid

3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid (PubChem CID 18467708) has the molecular formula C20H22N2O6 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
PubChem CID18467708
Molecular FormulaC20H22N2O6
Molecular Weight386.40 g/mol
Exact Mass386.15
IUPAC Name3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid
SMILESCOc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C20H22N2O6/c1-26-16-10-13(11-17(27-2)19(16)28-3)12-22-15-7-5-4-6-14(15)21(20(22)25)9-8-18(23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24)
InChIKeyRRWFQKCYVNAWIT-UHFFFAOYSA-N
XLogP2.35
TPSA91.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid (CID 18467708) is 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid is COc1cc(Cn2c(=O)n(CCC(=O)O)c3ccccc32)cc(OC)c1OC.
What is the InChIKey of 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid?
The InChIKey is RRWFQKCYVNAWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6/c1-26-16-10-13(11-17(27-2)19(16)28-3)12-22-15-7-5-4-6-14(15)21(20(22)25)9-8-18(23)24/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid?
3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid has a molecular weight of 386.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-3-[(3,4,5-trimethoxyphenyl)methyl]benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 18467708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).