(2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate

C44H40N4O6 — CID 71146927

About (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate

(2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate (PubChem CID 71146927) has the molecular formula C44H40N4O6 and a molecular weight of 720.83 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate.

Molecular Properties

• Compound Name: (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
• PubChem CID: 71146927
• Molecular Formula: C44H40N4O6
• Molecular Weight: 720.83 g/mol
• Exact Mass: 720.29
• IUPAC Name: (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate
• SMILES: COc1ccc(COC(=O)[C@@H](Cc2ccc(OCOn3nnc4ccccc43)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1
• InChI: InChI=1S/C44H40N4O6/c1-50-38-27-24-33(42(29-38)51-2)30-52-43(49)40(28-32-22-25-37(26-23-32)53-31-54-48-41-21-13-12-20-39(41)46-47-48)45-44(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-27,29,40,45H,28,30-31H2,1-2H3/t40-/m1/s1
• InChIKey: UKMGDEPADXLYMW-RRHRGVEJSA-N
• XLogP: 7.15
• TPSA: 105.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.83
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?

The IUPAC name of (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate (CID 71146927) is (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate.

What is the SMILES notation for (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?

The canonical SMILES for (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate is COc1ccc(COC(=O)[C@@H](Cc2ccc(OCOn3nnc4ccccc43)cc2)NC(c2ccccc2)(c2ccccc2)c2ccccc2)c(OC)c1.

What is the InChIKey of (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?

The InChIKey is UKMGDEPADXLYMW-RRHRGVEJSA-N. The full InChI is InChI=1S/C44H40N4O6/c1-50-38-27-24-33(42(29-38)51-2)30-52-43(49)40(28-32-22-25-37(26-23-32)53-31-54-48-41-21-13-12-20-39(41)46-47-48)45-44(34-14-6-3-7-15-34,35-16-8-4-9-17-35)36-18-10-5-11-19-36/h3-27,29,40,45H,28,30-31H2,1-2H3/t40-/m1/s1.

What are the key properties of (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate?

(2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate has a molecular weight of 720.83 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethoxyphenyl)methyl (2R)-3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(tritylamino)propanoate is sourced from PubChem (CID 71146927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).