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

C25H11F8NO5 — CID 11049973

IUPAC4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c(F)c3F)c(F)c2F)cc1O
InChIInChI=1S/C25H11F8NO5/c26-15-13(16(27)20(31)23(19(15)30)38-9-3-1-8(2-4-9)25(36)37)14-17(28)21(32)24(22(33)18(14)29)39-10-5-6-11(34)12(35)7-10/h1-7,35H,34H2,(H,36,37)
InChIKeyFWBRAFSACZYPEL-UHFFFAOYSA-N
MW557.35 g/mol
LogP7.04
Rot. Bonds6

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

4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid (PubChem CID 11049973) has the molecular formula C25H11F8NO5 and a molecular weight of 557.35 g/mol. Its IUPAC name is 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid
PubChem CID11049973
Molecular FormulaC25H11F8NO5
Molecular Weight557.35 g/mol
Exact Mass557.05
IUPAC Name4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid
SMILESNc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c(F)c3F)c(F)c2F)cc1O
InChIInChI=1S/C25H11F8NO5/c26-15-13(16(27)20(31)23(19(15)30)38-9-3-1-8(2-4-9)25(36)37)14-17(28)21(32)24(22(33)18(14)29)39-10-5-6-11(34)12(35)7-10/h1-7,35H,34H2,(H,36,37)
InChIKeyFWBRAFSACZYPEL-UHFFFAOYSA-N
XLogP7.04
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.35
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The IUPAC name of 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid (CID 11049973) is 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid.
What is the SMILES notation for 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The canonical SMILES for 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid is Nc1ccc(Oc2c(F)c(F)c(-c3c(F)c(F)c(Oc4ccc(C(=O)O)cc4)c(F)c3F)c(F)c2F)cc1O.
What is the InChIKey of 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid?
The InChIKey is FWBRAFSACZYPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H11F8NO5/c26-15-13(16(27)20(31)23(19(15)30)38-9-3-1-8(2-4-9)25(36)37)14-17(28)21(32)24(22(33)18(14)29)39-10-5-6-11(34)12(35)7-10/h1-7,35H,34H2,(H,36,37).
What are the key properties of 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid?
4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid has a molecular weight of 557.35 g/mol, XLogP of 7.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-amino-3-hydroxyphenoxy)-2,3,5,6-tetrafluorophenyl]-2,3,5,6-tetrafluorophenoxy]benzoic acid is sourced from PubChem (CID 11049973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).