tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate

C38H46N2O7S — CID 170775286

About tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate

tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate (PubChem CID 170775286) has the molecular formula C38H46N2O7S and a molecular weight of 674.86 g/mol. Its IUPAC name is tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
• PubChem CID: 170775286
• Molecular Formula: C38H46N2O7S
• Molecular Weight: 674.86 g/mol
• Exact Mass: 674.30
• IUPAC Name: tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate
• SMILES: CC(C)(C)OC(=O)COCCCCCN1CCN(c2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)CC1
• InChI: InChI=1S/C38H46N2O7S/c1-38(2,3)47-36(42)27-45-25-7-5-6-20-39-21-23-40(24-22-39)30-11-14-32(15-12-30)46-37-34(18-10-29-26-31(41)13-19-35(29)37)28-8-16-33(17-9-28)48(4,43)44/h8-19,26,41H,5-7,20-25,27H2,1-4H3
• InChIKey: RZWAYNJZSHOOBW-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.86
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?

The IUPAC name of tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate (CID 170775286) is tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate.

What is the SMILES notation for tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?

The canonical SMILES for tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate is CC(C)(C)OC(=O)COCCCCCN1CCN(c2ccc(Oc3c(-c4ccc(S(C)(=O)=O)cc4)ccc4cc(O)ccc34)cc2)CC1.

What is the InChIKey of tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?

The InChIKey is RZWAYNJZSHOOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O7S/c1-38(2,3)47-36(42)27-45-25-7-5-6-20-39-21-23-40(24-22-39)30-11-14-32(15-12-30)46-37-34(18-10-29-26-31(41)13-19-35(29)37)28-8-16-33(17-9-28)48(4,43)44/h8-19,26,41H,5-7,20-25,27H2,1-4H3.

What are the key properties of tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate?

tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate has a molecular weight of 674.86 g/mol, XLogP of 7.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-[4-[4-[6-hydroxy-2-(4-methylsulfonylphenyl)naphthalen-1-yl]oxyphenyl]piperazin-1-yl]pentoxy]acetate is sourced from PubChem (CID 170775286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).