N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C22H27NO9 — CID 142669810

IUPACN-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCOc1ccc(NC(=O)Cc2ccccc2OC2OC(CO)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C22H27NO9/c1-29-15-8-7-13(10-16(15)30-2)23-18(25)9-12-5-3-4-6-14(12)31-22-21(28)20(27)19(26)17(11-24)32-22/h3-8,10,17,19-22,24,26-28H,9,11H2,1-2H3,(H,23,25)
InChIKeyVLWFHKUHZSWBHG-UHFFFAOYSA-N
MW449.46 g/mol
LogP0.06
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 142669810) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
PubChem CID142669810
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
SMILESCOc1ccc(NC(=O)Cc2ccccc2OC2OC(CO)C(O)C(O)C2O)cc1OC
InChIInChI=1S/C22H27NO9/c1-29-15-8-7-13(10-16(15)30-2)23-18(25)9-12-5-3-4-6-14(12)31-22-21(28)20(27)19(26)17(11-24)32-22/h3-8,10,17,19-22,24,26-28H,9,11H2,1-2H3,(H,23,25)
InChIKeyVLWFHKUHZSWBHG-UHFFFAOYSA-N
XLogP0.06
TPSA146.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 50.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide 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 N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 142669810) is N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is COc1ccc(NC(=O)Cc2ccccc2OC2OC(CO)C(O)C(O)C2O)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
The InChIKey is VLWFHKUHZSWBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO9/c1-29-15-8-7-13(10-16(15)30-2)23-18(25)9-12-5-3-4-6-14(12)31-22-21(28)20(27)19(26)17(11-24)32-22/h3-8,10,17,19-22,24,26-28H,9,11H2,1-2H3,(H,23,25).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?
N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 449.46 g/mol, XLogP of 0.06, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 142669810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).