5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid

C32H41NO3S — CID 11226162

About 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid

5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid (PubChem CID 11226162) has the molecular formula C32H41NO3S and a molecular weight of 519.75 g/mol. Its IUPAC name is 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid
• PubChem CID: 11226162
• Molecular Formula: C32H41NO3S
• Molecular Weight: 519.75 g/mol
• Exact Mass: 519.28
• IUPAC Name: 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid
• SMILES: CC(C)NCCCCOc1ccc(-c2cc(C(=O)O)cs2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C32H41NO3S/c1-21(2)33-15-7-8-16-36-28-12-10-23(29-19-24(20-37-29)30(34)35)17-25(28)22-9-11-26-27(18-22)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35)
• InChIKey: YLMFLTMYNDJJHP-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.75
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid?

The IUPAC name of 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid (CID 11226162) is 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid.

What is the SMILES notation for 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid?

The canonical SMILES for 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid is CC(C)NCCCCOc1ccc(-c2cc(C(=O)O)cs2)cc1-c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid?

The InChIKey is YLMFLTMYNDJJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO3S/c1-21(2)33-15-7-8-16-36-28-12-10-23(29-19-24(20-37-29)30(34)35)17-25(28)22-9-11-26-27(18-22)32(5,6)14-13-31(26,3)4/h9-12,17-21,33H,7-8,13-16H2,1-6H3,(H,34,35).

What are the key properties of 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid?

5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 519.75 g/mol, XLogP of 8.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(propan-2-ylamino)butoxy]-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 11226162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).