2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid

C16H10ClF7N2O5 — CID 15346943

IUPAC2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O
InChIInChI=1S/C16H10ClF7N2O5/c17-7-3-8-6(1-9(27)12(26-8)13(30)25-4-11(28)29)2-10(7)31-5-14(18,19)15(20,21)16(22,23)24/h1-3,27H,4-5H2,(H,25,30)(H,28,29)
InChIKeySITDWEOIWWNTMZ-UHFFFAOYSA-N
MW478.70 g/mol
LogP3.62
Rot. Bonds7

About 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid

2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid (PubChem CID 15346943) has the molecular formula C16H10ClF7N2O5 and a molecular weight of 478.70 g/mol. Its IUPAC name is 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid
PubChem CID15346943
Molecular FormulaC16H10ClF7N2O5
Molecular Weight478.70 g/mol
Exact Mass478.02
IUPAC Name2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O
InChIInChI=1S/C16H10ClF7N2O5/c17-7-3-8-6(1-9(27)12(26-8)13(30)25-4-11(28)29)2-10(7)31-5-14(18,19)15(20,21)16(22,23)24/h1-3,27H,4-5H2,(H,25,30)(H,28,29)
InChIKeySITDWEOIWWNTMZ-UHFFFAOYSA-N
XLogP3.62
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.70
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid (CID 15346943) is 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc2cc(Cl)c(OCC(F)(F)C(F)(F)C(F)(F)F)cc2cc1O.
What is the InChIKey of 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid?
The InChIKey is SITDWEOIWWNTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF7N2O5/c17-7-3-8-6(1-9(27)12(26-8)13(30)25-4-11(28)29)2-10(7)31-5-14(18,19)15(20,21)16(22,23)24/h1-3,27H,4-5H2,(H,25,30)(H,28,29).
What are the key properties of 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid?
2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid has a molecular weight of 478.70 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-hydroxyquinoline-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 15346943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).