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

C26H18F4N2O6 — CID 158765392

IUPAC2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
SMILESNc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O.c1ccccc1
InChIInChI=1S/C20H12F4N2O6.C6H6/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;1-2-4-6-5-3-1/h1-6H,25-26H2,(H,27,28)(H,29,30);1-6H
InChIKeyIPEQUEXZYDGCFF-UHFFFAOYSA-N
MW530.43 g/mol
LogP6.07
Rot. Bonds6

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

2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene (PubChem CID 158765392) has the molecular formula C26H18F4N2O6 and a molecular weight of 530.43 g/mol. Its IUPAC name is 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene.

Molecular Properties

Compound Name2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
PubChem CID158765392
Molecular FormulaC26H18F4N2O6
Molecular Weight530.43 g/mol
Exact Mass530.11
IUPAC Name2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene
SMILESNc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O.c1ccccc1
InChIInChI=1S/C20H12F4N2O6.C6H6/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;1-2-4-6-5-3-1/h1-6H,25-26H2,(H,27,28)(H,29,30);1-6H
InChIKeyIPEQUEXZYDGCFF-UHFFFAOYSA-N
XLogP6.07
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.43
LogP ≤ 56.07
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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Related Compounds

2-amino-5-(4-iodophenoxy)benzoic acid
CID 60987724
2-amino-5-(3,4-dichlorophenoxy)benzoic acid
CID 61000632
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679
2-(4-amino-3-fluorophenoxy)benzoic acid
CID 175103965
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
2-amino-5-(4-bromo-3-methylphenoxy)benzoic acid
CID 83134573
2-amino-5-(3-propan-2-ylphenoxy)benzoic acid
CID 60986562
2-amino-5-[2-(4-amino-3-hydroxyphenoxy)-3,4,5,6-tetrafluorophenoxy]phenol
CID 139971174
2,3-bis(4-amino-3-hydroxyphenoxy)benzoic acid
CID 141051376
2-amino-5-(4-chloro-3-methylphenoxy)benzoic acid
CID 60986913
2-amino-5-(2-fluoro-3-methylphenoxy)benzamide
CID 107659972
4-(2,3,5,6-tetrafluoro-4-hydroxyphenoxy)benzoic acid
CID 165069523

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene?
The IUPAC name of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene (CID 158765392) is 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene.
What is the SMILES notation for 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene?
The canonical SMILES for 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene is Nc1ccc(Oc2c(F)c(F)c(Oc3ccc(N)c(C(=O)O)c3)c(F)c2F)cc1C(=O)O.c1ccccc1.
What is the InChIKey of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene?
The InChIKey is IPEQUEXZYDGCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F4N2O6.C6H6/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;1-2-4-6-5-3-1/h1-6H,25-26H2,(H,27,28)(H,29,30);1-6H.
What are the key properties of 2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene?
2-amino-5-[4-(4-amino-3-carboxyphenoxy)-2,3,5,6-tetrafluorophenoxy]benzoic acid;benzene has a molecular weight of 530.43 g/mol, XLogP of 6.07, 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;benzene is sourced from PubChem (CID 158765392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).