dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate

C30H40ClNO7S — CID 151741040

About dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate

dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 151741040) has the molecular formula C30H40ClNO7S and a molecular weight of 594.17 g/mol. Its IUPAC name is dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

• Compound Name: dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
• PubChem CID: 151741040
• Molecular Formula: C30H40ClNO7S
• Molecular Weight: 594.17 g/mol
• Exact Mass: 593.22
• IUPAC Name: dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate
• SMILES: CCCCOC(=O)C1(C(=O)OCCCC)Oc2ccc(CC(CC)NCC(O)c3ccc(Cl)c(SC)c3)cc2O1
• InChI: InChI=1S/C30H40ClNO7S/c1-5-8-14-36-28(34)30(29(35)37-15-9-6-2)38-25-13-10-20(17-26(25)39-30)16-22(7-3)32-19-24(33)21-11-12-23(31)27(18-21)40-4/h10-13,17-18,22,24,32-33H,5-9,14-16,19H2,1-4H3
• InChIKey: RMNPLADIWGDMSQ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.17
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?

The IUPAC name of dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 151741040) is dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate.

What is the SMILES notation for dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?

The canonical SMILES for dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is CCCCOC(=O)C1(C(=O)OCCCC)Oc2ccc(CC(CC)NCC(O)c3ccc(Cl)c(SC)c3)cc2O1.

What is the InChIKey of dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?

The InChIKey is RMNPLADIWGDMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClNO7S/c1-5-8-14-36-28(34)30(29(35)37-15-9-6-2)38-25-13-10-20(17-26(25)39-30)16-22(7-3)32-19-24(33)21-11-12-23(31)27(18-21)40-4/h10-13,17-18,22,24,32-33H,5-9,14-16,19H2,1-4H3.

What are the key properties of dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate?

dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 594.17 g/mol, XLogP of 5.86, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl 5-[2-[[2-(4-chloro-3-methylsulfanylphenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 151741040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).