2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid

C17H19F2NO4 — CID 137497800

IUPAC2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid
SMILESCC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H19F2NO4/c1-16(2,3)24-15(23)20-17(4,5)7-6-10-8-11(18)13(14(21)22)12(19)9-10/h8-9H,1-5H3,(H,20,23)(H,21,22)
InChIKeyXMYHFYWZCWXVKJ-UHFFFAOYSA-N
MW339.34 g/mol
LogP3.32
Rot. Bonds2

About 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid

2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid (PubChem CID 137497800) has the molecular formula C17H19F2NO4 and a molecular weight of 339.34 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid
PubChem CID137497800
Molecular FormulaC17H19F2NO4
Molecular Weight339.34 g/mol
Exact Mass339.13
IUPAC Name2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid
SMILESCC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H19F2NO4/c1-16(2,3)24-15(23)20-17(4,5)7-6-10-8-11(18)13(14(21)22)12(19)9-10/h8-9H,1-5H3,(H,20,23)(H,21,22)
InChIKeyXMYHFYWZCWXVKJ-UHFFFAOYSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid (CID 137497800) is 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid is CC(C)(C#Cc1cc(F)c(C(=O)O)c(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid?
The InChIKey is XMYHFYWZCWXVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NO4/c1-16(2,3)24-15(23)20-17(4,5)7-6-10-8-11(18)13(14(21)22)12(19)9-10/h8-9H,1-5H3,(H,20,23)(H,21,22).
What are the key properties of 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid has a molecular weight of 339.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]benzoic acid is sourced from PubChem (CID 137497800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).