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

C33H37NO4S — CID 69293543

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

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 69293543) has the molecular formula C33H37NO4S and a molecular weight of 543.73 g/mol. Its IUPAC name is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-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]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• PubChem CID: 69293543
• Molecular Formula: C33H37NO4S
• Molecular Weight: 543.73 g/mol
• Exact Mass: 543.24
• IUPAC Name: 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• SMILES: CN(C)c1ccc(CSc2cc(C(O)C#Cc3ccc(C(=O)O)c(O)c3)cc3c2C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C33H37NO4S/c1-32(2)15-16-33(3,4)30-26(32)18-23(19-29(30)39-20-22-7-11-24(12-8-22)34(5)6)27(35)14-10-21-9-13-25(31(37)38)28(36)17-21/h7-9,11-13,17-19,27,35-36H,15-16,20H2,1-6H3,(H,37,38)
• InChIKey: QCPXUSPUGWWXCR-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.73
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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]methylsulfanyl]-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]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (CID 69293543) is 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-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]methylsulfanyl]-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]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is CN(C)c1ccc(CSc2cc(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]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid?

The InChIKey is QCPXUSPUGWWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO4S/c1-32(2)15-16-33(3,4)30-26(32)18-23(19-29(30)39-20-22-7-11-24(12-8-22)34(5)6)27(35)14-10-21-9-13-25(31(37)38)28(36)17-21/h7-9,11-13,17-19,27,35-36H,15-16,20H2,1-6H3,(H,37,38).

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

4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 543.73 g/mol, XLogP of 6.88, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[[4-(dimethylamino)phenyl]methylsulfanyl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 69293543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).