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

C31H36N4O8 — CID 123859113

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

(2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate (PubChem CID 123859113) has the molecular formula C31H36N4O8 and a molecular weight of 592.65 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate.

Molecular Properties

• Compound Name: (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate
• PubChem CID: 123859113
• Molecular Formula: C31H36N4O8
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.25
• IUPAC Name: (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate
• SMILES: CCC(C)(C)OC(=O)NC(Cc1ccc(OCOn2nnc3ccccc32)cc1)C(=O)OCc1ccc(OC)cc1OC
• InChI: InChI=1S/C31H36N4O8/c1-6-31(2,3)43-30(37)32-26(29(36)40-19-22-13-16-24(38-4)18-28(22)39-5)17-21-11-14-23(15-12-21)41-20-42-35-27-10-8-7-9-25(27)33-34-35/h7-16,18,26H,6,17,19-20H2,1-5H3,(H,32,37)
• InChIKey: ZDHMMPUFRXANTG-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 132.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate (CID 123859113) is (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate.

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

The canonical SMILES for (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate is CCC(C)(C)OC(=O)NC(Cc1ccc(OCOn2nnc3ccccc32)cc1)C(=O)OCc1ccc(OC)cc1OC.

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

The InChIKey is ZDHMMPUFRXANTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8/c1-6-31(2,3)43-30(37)32-26(29(36)40-19-22-13-16-24(38-4)18-28(22)39-5)17-21-11-14-23(15-12-21)41-20-42-35-27-10-8-7-9-25(27)33-34-35/h7-16,18,26H,6,17,19-20H2,1-5H3,(H,32,37).

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

(2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate has a molecular weight of 592.65 g/mol, XLogP of 4.48, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-dimethoxyphenyl)methyl 3-[4-(benzotriazol-1-yloxymethoxy)phenyl]-2-(2-methylbutan-2-yloxycarbonylamino)propanoate is sourced from PubChem (CID 123859113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).