2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid

C16H19F2NO4 — CID 139754424

IUPAC2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid
SMILESC=C(CN(C)C(=O)OC(C)(C)C)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C16H19F2NO4/c1-9(8-19(5)15(22)23-16(2,3)4)10-6-13(18)11(14(20)21)7-12(10)17/h6-7H,1,8H2,2-5H3,(H,20,21)
InChIKeyZBUOSHBYTOBLDK-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.54
Rot. Bonds4

About 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid

2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid (PubChem CID 139754424) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid
PubChem CID139754424
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid
SMILESC=C(CN(C)C(=O)OC(C)(C)C)c1cc(F)c(C(=O)O)cc1F
InChIInChI=1S/C16H19F2NO4/c1-9(8-19(5)15(22)23-16(2,3)4)10-6-13(18)11(14(20)21)7-12(10)17/h6-7H,1,8H2,2-5H3,(H,20,21)
InChIKeyZBUOSHBYTOBLDK-UHFFFAOYSA-N
XLogP3.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]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 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid (CID 139754424) is 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid is C=C(CN(C)C(=O)OC(C)(C)C)c1cc(F)c(C(=O)O)cc1F.
What is the InChIKey of 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid?
The InChIKey is ZBUOSHBYTOBLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-9(8-19(5)15(22)23-16(2,3)4)10-6-13(18)11(14(20)21)7-12(10)17/h6-7H,1,8H2,2-5H3,(H,20,21).
What are the key properties of 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid?
2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid has a molecular weight of 327.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]prop-1-en-2-yl]benzoic acid is sourced from PubChem (CID 139754424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).