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

C15H15F2NO4 — CID 137497825

IUPAC2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H15F2NO4/c1-15(2,3)22-14(21)18-6-4-5-9-7-10(16)12(13(19)20)11(17)8-9/h7-8H,6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMOFDGRTWAFRUOE-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.54
Rot. Bonds2

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

2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid (PubChem CID 137497825) has the molecular formula C15H15F2NO4 and a molecular weight of 311.28 g/mol. Its IUPAC name is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
PubChem CID137497825
Molecular FormulaC15H15F2NO4
Molecular Weight311.28 g/mol
Exact Mass311.10
IUPAC Name2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C15H15F2NO4/c1-15(2,3)22-14(21)18-6-4-5-9-7-10(16)12(13(19)20)11(17)8-9/h7-8H,6H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyMOFDGRTWAFRUOE-UHFFFAOYSA-N
XLogP2.54
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.54
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-[(2-methylpropan-2-yl)oxycarbonylamino]prop-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-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid (CID 137497825) is 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid is CC(C)(C)OC(=O)NCC#Cc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
The InChIKey is MOFDGRTWAFRUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO4/c1-15(2,3)22-14(21)18-6-4-5-9-7-10(16)12(13(19)20)11(17)8-9/h7-8H,6H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid?
2,6-difluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid has a molecular weight of 311.28 g/mol, XLogP of 2.54, 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-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-ynyl]benzoic acid is sourced from PubChem (CID 137497825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).