2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

C18H17F2NO4 — CID 176681654

IUPAC2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1
InChIInChI=1S/C18H17F2NO4/c1-18(2,3)25-17(24)21-11-5-6-12(16(22)23)13(9-11)14-8-10(19)4-7-15(14)20/h4-9H,1-3H3,(H,21,24)(H,22,23)
InChIKeyHBGUCGWHKOYLAV-UHFFFAOYSA-N
MW349.33 g/mol
LogP4.68
Rot. Bonds3

About 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid

2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (PubChem CID 176681654) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
PubChem CID176681654
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1
InChIInChI=1S/C18H17F2NO4/c1-18(2,3)25-17(24)21-11-5-6-12(16(22)23)13(9-11)14-8-10(19)4-7-15(14)20/h4-9H,1-3H3,(H,21,24)(H,22,23)
InChIKeyHBGUCGWHKOYLAV-UHFFFAOYSA-N
XLogP4.68
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The IUPAC name of 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid (CID 176681654) is 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid.
What is the SMILES notation for 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The canonical SMILES for 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)O)c(-c2cc(F)ccc2F)c1.
What is the InChIKey of 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
The InChIKey is HBGUCGWHKOYLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-18(2,3)25-17(24)21-11-5-6-12(16(22)23)13(9-11)14-8-10(19)4-7-15(14)20/h4-9H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid?
2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid has a molecular weight of 349.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid is sourced from PubChem (CID 176681654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).