3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid

C38H32O8 — CID 67635252

About 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid

3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid (PubChem CID 67635252) has the molecular formula C38H32O8 and a molecular weight of 616.67 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid
• PubChem CID: 67635252
• Molecular Formula: C38H32O8
• Molecular Weight: 616.67 g/mol
• Exact Mass: 616.21
• IUPAC Name: 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid
• SMILES: O=C(O)c1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1C(=O)O
• InChI: InChI=1S/C38H32O8/c39-37(40)31-19-25-9-1-3-11-27(25)21-33(31)43-15-7-17-45-35-23-29-13-5-6-14-30(29)24-36(35)46-18-8-16-44-34-22-28-12-4-2-10-26(28)20-32(34)38(41)42/h1-6,9-14,19-24H,7-8,15-18H2,(H,39,40)(H,41,42)
• InChIKey: GAKFQZVQVCYDQK-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.67
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid?

The IUPAC name of 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid (CID 67635252) is 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid.

What is the SMILES notation for 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid?

The canonical SMILES for 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid is O=C(O)c1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1OCCCOc1cc2ccccc2cc1C(=O)O.

What is the InChIKey of 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid?

The InChIKey is GAKFQZVQVCYDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32O8/c39-37(40)31-19-25-9-1-3-11-27(25)21-33(31)43-15-7-17-45-35-23-29-13-5-6-14-30(29)24-36(35)46-18-8-16-44-34-22-28-12-4-2-10-26(28)20-32(34)38(41)42/h1-6,9-14,19-24H,7-8,15-18H2,(H,39,40)(H,41,42).

What are the key properties of 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid?

3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid has a molecular weight of 616.67 g/mol, XLogP of 8.24, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[3-(3-carboxynaphthalen-2-yl)oxypropoxy]naphthalen-2-yl]oxypropoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67635252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).