methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate

C29H34FNO3 — CID 69074713

About methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate

methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate (PubChem CID 69074713) has the molecular formula C29H34FNO3 and a molecular weight of 463.59 g/mol. Its IUPAC name is methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
• PubChem CID: 69074713
• Molecular Formula: C29H34FNO3
• Molecular Weight: 463.59 g/mol
• Exact Mass: 463.25
• IUPAC Name: methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate
• SMILES: COC(=O)Cc1ccc(C#Cc2cc(CN(C)C3CC3)c3c(c2)C(C)(C)CC(C)(C)O3)cc1F
• InChI: InChI=1S/C29H34FNO3/c1-28(2)18-29(3,4)34-27-22(17-31(5)23-11-12-23)13-20(14-24(27)28)8-7-19-9-10-21(25(30)15-19)16-26(32)33-6/h9-10,13-15,23H,11-12,16-18H2,1-6H3
• InChIKey: KWBWVKCIRCFHOY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
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 methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate (CID 69074713) is methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate is COC(=O)Cc1ccc(C#Cc2cc(CN(C)C3CC3)c3c(c2)C(C)(C)CC(C)(C)O3)cc1F.

What is the InChIKey of methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?

The InChIKey is KWBWVKCIRCFHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3/c1-28(2)18-29(3,4)34-27-22(17-31(5)23-11-12-23)13-20(14-24(27)28)8-7-19-9-10-21(25(30)15-19)16-26(32)33-6/h9-10,13-15,23H,11-12,16-18H2,1-6H3.

What are the key properties of methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate?

methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate has a molecular weight of 463.59 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[8-[[cyclopropyl(methyl)amino]methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 69074713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).