2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid

C28H32FNO3 — CID 69073803

About 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid

2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid (PubChem CID 69073803) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
• PubChem CID: 69073803
• Molecular Formula: C28H32FNO3
• Molecular Weight: 449.57 g/mol
• Exact Mass: 449.24
• IUPAC Name: 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid
• SMILES: CC1(C)CC(C)(C)c2cc(C#Cc3ccc(CC(=O)O)c(F)c3)cc(CNCC3CC3)c2O1
• InChI: InChI=1S/C28H32FNO3/c1-27(2)17-28(3,4)33-26-22(16-30-15-19-6-7-19)11-20(12-23(26)27)8-5-18-9-10-21(14-25(31)32)24(29)13-18/h9-13,19,30H,6-7,14-17H2,1-4H3,(H,31,32)
• InChIKey: JDQFNJWXDOABGH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid?

The IUPAC name of 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid (CID 69073803) is 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid is CC1(C)CC(C)(C)c2cc(C#Cc3ccc(CC(=O)O)c(F)c3)cc(CNCC3CC3)c2O1.

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

The InChIKey is JDQFNJWXDOABGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-27(2)17-28(3,4)33-26-22(16-30-15-19-6-7-19)11-20(12-23(26)27)8-5-18-9-10-21(14-25(31)32)24(29)13-18/h9-13,19,30H,6-7,14-17H2,1-4H3,(H,31,32).

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

2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid has a molecular weight of 449.57 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[8-[(cyclopropylmethylamino)methyl]-2,2,4,4-tetramethyl-3H-chromen-6-yl]ethynyl]-2-fluorophenyl]acetic acid is sourced from PubChem (CID 69073803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).