7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

C31H32O6 — CID 19770632

About 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 19770632) has the molecular formula C31H32O6 and a molecular weight of 500.59 g/mol. Its IUPAC name is 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• PubChem CID: 19770632
• Molecular Formula: C31H32O6
• Molecular Weight: 500.59 g/mol
• Exact Mass: 500.22
• IUPAC Name: 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
• SMILES: CCCCc1ccc2c(Cc3c(O)c(C(=O)O)cc4cc(CCCC)ccc34)c(O)c(C(=O)O)cc2c1
• InChI: InChI=1S/C31H32O6/c1-3-5-7-18-9-11-22-20(13-18)15-26(30(34)35)28(32)24(22)17-25-23-12-10-19(8-6-4-2)14-21(23)16-27(29(25)33)31(36)37/h9-16,32-33H,3-8,17H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: RYSZTHDBPZRQDD-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 115.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.59
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The IUPAC name of 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 19770632) is 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.

What is the SMILES notation for 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The canonical SMILES for 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is CCCCc1ccc2c(Cc3c(O)c(C(=O)O)cc4cc(CCCC)ccc34)c(O)c(C(=O)O)cc2c1.

What is the InChIKey of 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

The InChIKey is RYSZTHDBPZRQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32O6/c1-3-5-7-18-9-11-22-20(13-18)15-26(30(34)35)28(32)24(22)17-25-23-12-10-19(8-6-4-2)14-21(23)16-27(29(25)33)31(36)37/h9-16,32-33H,3-8,17H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?

7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 500.59 g/mol, XLogP of 7.08, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-4-[(6-butyl-3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 19770632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).