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

C32H34FNO4 — CID 10391804

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

4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (PubChem CID 10391804) has the molecular formula C32H34FNO4 and a molecular weight of 515.63 g/mol. Its IUPAC name is 4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• PubChem CID: 10391804
• Molecular Formula: C32H34FNO4
• Molecular Weight: 515.63 g/mol
• Exact Mass: 515.25
• IUPAC Name: 4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid
• SMILES: CN(Cc1ccc(F)cc1)c1cc(C(O)C#Cc2ccc(C(=O)O)c(O)c2)cc2c1C(C)(C)CCC2(C)C
• InChI: InChI=1S/C32H34FNO4/c1-31(2)14-15-32(3,4)29-25(31)17-22(18-26(29)34(5)19-21-6-10-23(33)11-7-21)27(35)13-9-20-8-12-24(30(37)38)28(36)16-20/h6-8,10-12,16-18,27,35-36H,14-15,19H2,1-5H3,(H,37,38)
• InChIKey: CFMWELMTNNQGNV-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 81.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.63
LogP ≤ 5	6.30
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-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid (CID 10391804) is 4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-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-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is CN(Cc1ccc(F)cc1)c1cc(C(O)C#Cc2ccc(C(=O)O)c(O)c2)cc2c1C(C)(C)CCC2(C)C.

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

The InChIKey is CFMWELMTNNQGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO4/c1-31(2)14-15-32(3,4)29-25(31)17-22(18-26(29)34(5)19-21-6-10-23(33)11-7-21)27(35)13-9-20-8-12-24(30(37)38)28(36)16-20/h6-8,10-12,16-18,27,35-36H,14-15,19H2,1-5H3,(H,37,38).

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

4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid has a molecular weight of 515.63 g/mol, XLogP of 6.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[(4-fluorophenyl)methyl-methylamino]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-hydroxyprop-1-ynyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 10391804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).