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

C34H40N2O3 — CID 10052538

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

4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 10052538) has the molecular formula C34H40N2O3 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• PubChem CID: 10052538
• Molecular Formula: C34H40N2O3
• Molecular Weight: 524.71 g/mol
• Exact Mass: 524.30
• IUPAC Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid
• SMILES: CN(C)c1ccc(CN(C)c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C34H40N2O3/c1-33(2)18-19-34(3,4)31-28(33)20-26(30(37)17-12-23-8-13-25(14-9-23)32(38)39)21-29(31)36(7)22-24-10-15-27(16-11-24)35(5)6/h8-11,13-16,20-21,30,37H,18-19,22H2,1-7H3,(H,38,39)
• InChIKey: MHUFKVSDNYVZND-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 64.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.71
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 10052538) is 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid.

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

The canonical SMILES for 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is CN(C)c1ccc(CN(C)c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc3c2C(C)(C)CCC3(C)C)cc1.

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

The InChIKey is MHUFKVSDNYVZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O3/c1-33(2)18-19-34(3,4)31-28(33)20-26(30(37)17-12-23-8-13-25(14-9-23)32(38)39)21-29(31)36(7)22-24-10-15-27(16-11-24)35(5)6/h8-11,13-16,20-21,30,37H,18-19,22H2,1-7H3,(H,38,39).

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

4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 524.71 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(dimethylamino)phenyl]methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 10052538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).