5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid

C16H22FNO6 — CID 166174887

IUPAC5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(21)18-6-7-22-8-9-23-13-5-4-11(17)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJUCQVWHFRDGKCK-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.44
Rot. Bonds8

About 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid

5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid (PubChem CID 166174887) has the molecular formula C16H22FNO6 and a molecular weight of 343.35 g/mol. Its IUPAC name is 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
PubChem CID166174887
Molecular FormulaC16H22FNO6
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
SMILESCC(C)(C)OC(=O)NCCOCCOc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H22FNO6/c1-16(2,3)24-15(21)18-6-7-22-8-9-23-13-5-4-11(17)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,19,20)
InChIKeyJUCQVWHFRDGKCK-UHFFFAOYSA-N
XLogP2.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[2-(5-fluoro-2-propan-2-ylphenoxy)ethoxy]ethyl]carbamate;ethane
CID 176700845
tert-butyl N-[2-[2-(4-amino-2-fluorophenoxy)ethoxy]ethyl]carbamate
CID 59174464
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[2-[2-[5-fluoro-2-[(Z)-N-(methylideneamino)-C-(2-methyl-1-sulfanylprop-1-enyl)carbonimidoyl]phenoxy]ethoxy]ethyl]carbamate
CID 176700405
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[2-[2-(4-formyl-2-hydroxyphenoxy)ethoxy]ethyl]carbamate
CID 126635727
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-[4-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 162438360

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid?
The IUPAC name of 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid (CID 166174887) is 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid?
The canonical SMILES for 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid is CC(C)(C)OC(=O)NCCOCCOc1ccc(F)cc1C(=O)O.
What is the InChIKey of 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid?
The InChIKey is JUCQVWHFRDGKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO6/c1-16(2,3)24-15(21)18-6-7-22-8-9-23-13-5-4-11(17)10-12(13)14(19)20/h4-5,10H,6-9H2,1-3H3,(H,18,21)(H,19,20).
What are the key properties of 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid?
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid has a molecular weight of 343.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid is sourced from PubChem (CID 166174887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).