4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid

C32H35NO4 — CID 67020709

About 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid

4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 67020709) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• PubChem CID: 67020709
• Molecular Formula: C32H35NO4
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.26
• IUPAC Name: 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• SMILES: CN(C)c1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C32H35NO4/c1-31(2)15-16-32(3,4)29-25(21-9-11-23(12-10-21)33(5)6)18-22(19-26(29)31)27(34)14-8-20-7-13-24(30(36)37)28(35)17-20/h7,9-13,17-19,27,34-35H,15-16H2,1-6H3,(H,36,37)
• InChIKey: NSJORCJRBVAPNR-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

The IUPAC name of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (CID 67020709) is 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid.

What is the SMILES notation for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

The canonical SMILES for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is CN(C)c1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

The InChIKey is NSJORCJRBVAPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-31(2)15-16-32(3,4)29-25(21-9-11-23(12-10-21)33(5)6)18-22(19-26(29)31)27(34)14-8-20-7-13-24(30(36)37)28(35)17-20/h7,9-13,17-19,27,34-35H,15-16H2,1-6H3,(H,36,37).

What are the key properties of 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 497.64 g/mol, XLogP of 6.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(dimethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67020709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).