butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol

C34H37NO9S — CID 68516743

About butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol

butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol (PubChem CID 68516743) has the molecular formula C34H37NO9S and a molecular weight of 635.74 g/mol. Its IUPAC name is butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol.

Molecular Properties

• Compound Name: butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
• PubChem CID: 68516743
• Molecular Formula: C34H37NO9S
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.22
• IUPAC Name: butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol
• SMILES: CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C30H31NO5S.C4H6O4/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31;5-3(6)1-2-4(7)8/h5-16,21,32H,2-4,17-20H2,1H3;1-2H2,(H,5,6)(H,7,8)
• InChIKey: SHFDBXJRFFXWSY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 150.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol?

The IUPAC name of butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol (CID 68516743) is butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol.

What is the SMILES notation for butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol?

The canonical SMILES for butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol is CS(=O)(=O)c1ccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCCN3CCCCC3)cc2)cc1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol?

The InChIKey is SHFDBXJRFFXWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5S.C4H6O4/c1-37(33,34)27-13-5-22(6-14-27)28-15-7-23-21-24(32)8-16-29(23)30(28)36-26-11-9-25(10-12-26)35-20-19-31-17-3-2-4-18-31;5-3(6)1-2-4(7)8/h5-16,21,32H,2-4,17-20H2,1H3;1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol?

butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol has a molecular weight of 635.74 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;6-(4-methylsulfonylphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-2-ol is sourced from PubChem (CID 68516743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).