2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid

C20H12F4N2O6 — CID 54462464

IUPAC2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid
SMILESNc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C20H12F4N2O6/c21-13-15(23)18(32-8-2-4-12(26)10(6-8)20(29)30)16(24)14(22)17(13)31-7-1-3-11(25)9(5-7)19(27)28/h1-6H,25-26H2,(H,27,28)(H,29,30)
InChIKeyXCNZEPRSYVQSQE-UHFFFAOYSA-N
MW452.32 g/mol
LogP4.39
Rot. Bonds6

About 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid

2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid (PubChem CID 54462464) has the molecular formula C20H12F4N2O6 and a molecular weight of 452.32 g/mol. Its IUPAC name is 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid
PubChem CID54462464
Molecular FormulaC20H12F4N2O6
Molecular Weight452.32 g/mol
Exact Mass452.06
IUPAC Name2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid
SMILESNc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O
InChIInChI=1S/C20H12F4N2O6/c21-13-15(23)18(32-8-2-4-12(26)10(6-8)20(29)30)16(24)14(22)17(13)31-7-1-3-11(25)9(5-7)19(27)28/h1-6H,25-26H2,(H,27,28)(H,29,30)
InChIKeyXCNZEPRSYVQSQE-UHFFFAOYSA-N
XLogP4.39
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.32
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The IUPAC name of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid (CID 54462464) is 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid.
What is the SMILES notation for 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The canonical SMILES for 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid is Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O.
What is the InChIKey of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The InChIKey is XCNZEPRSYVQSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N2O6/c21-13-15(23)18(32-8-2-4-12(26)10(6-8)20(29)30)16(24)14(22)17(13)31-7-1-3-11(25)9(5-7)19(27)28/h1-6H,25-26H2,(H,27,28)(H,29,30).
What are the key properties of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid?
2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid has a molecular weight of 452.32 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid is sourced from PubChem (CID 54462464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).