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

C34H39NO4 — CID 67020712

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

4-[3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 67020712) has the molecular formula C34H39NO4 and a molecular weight of 525.69 g/mol. Its IUPAC name is 4-[3-[4-[4-(diethylamino)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-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• PubChem CID: 67020712
• Molecular Formula: C34H39NO4
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.29
• IUPAC Name: 4-[3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• SMILES: CCN(CC)c1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C34H39NO4/c1-7-35(8-2)25-13-11-23(12-14-25)27-20-24(21-28-31(27)34(5,6)18-17-33(28,3)4)29(36)16-10-22-9-15-26(32(38)39)30(37)19-22/h9,11-15,19-21,29,36-37H,7-8,17-18H2,1-6H3,(H,38,39)
• InChIKey: NROGJBIUQGAJEL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	7.04
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-(diethylamino)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-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (CID 67020712) is 4-[3-[4-[4-(diethylamino)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-(diethylamino)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-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is CCN(CC)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-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

The InChIKey is NROGJBIUQGAJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO4/c1-7-35(8-2)25-13-11-23(12-14-25)27-20-24(21-28-31(27)34(5,6)18-17-33(28,3)4)29(36)16-10-22-9-15-26(32(38)39)30(37)19-22/h9,11-15,19-21,29,36-37H,7-8,17-18H2,1-6H3,(H,38,39).

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

4-[3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 525.69 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[4-(diethylamino)phenyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67020712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).