4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide

C37H53NO8S2 — CID 20528643

About 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide

4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide (PubChem CID 20528643) has the molecular formula C37H53NO8S2 and a molecular weight of 703.96 g/mol. Its IUPAC name is 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
• PubChem CID: 20528643
• Molecular Formula: C37H53NO8S2
• Molecular Weight: 703.96 g/mol
• Exact Mass: 703.32
• IUPAC Name: 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide
• SMILES: CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCC(CS(=O)C(C)O)S(=O)C(C)O)c3ccccc3c2O)c(C(C)(C)CC)c1
• InChI: InChI=1S/C37H53NO8S2/c1-9-36(5,6)26-16-17-32(31(20-26)37(7,8)10-2)45-19-13-18-38-35(42)30-21-33(28-14-11-12-15-29(28)34(30)41)46-22-27(48(44)25(4)40)23-47(43)24(3)39/h11-12,14-17,20-21,24-25,27,39-41H,9-10,13,18-19,22-23H2,1-8H3,(H,38,42)
• InChIKey: XPUXFFXEQFJUFX-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 142.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.96
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide?

The IUPAC name of 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide (CID 20528643) is 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide.

What is the SMILES notation for 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide?

The canonical SMILES for 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide is CCC(C)(C)c1ccc(OCCCNC(=O)c2cc(OCC(CS(=O)C(C)O)S(=O)C(C)O)c3ccccc3c2O)c(C(C)(C)CC)c1.

What is the InChIKey of 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide?

The InChIKey is XPUXFFXEQFJUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO8S2/c1-9-36(5,6)26-16-17-32(31(20-26)37(7,8)10-2)45-19-13-18-38-35(42)30-21-33(28-14-11-12-15-29(28)34(30)41)46-22-27(48(44)25(4)40)23-47(43)24(3)39/h11-12,14-17,20-21,24-25,27,39-41H,9-10,13,18-19,22-23H2,1-8H3,(H,38,42).

What are the key properties of 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide?

4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide has a molecular weight of 703.96 g/mol, XLogP of 6.04, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,3-bis(1-hydroxyethylsulfinyl)propoxy]-N-[3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propyl]-1-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 20528643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).