5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid

C20H16N2O6 — CID 139816343

IUPAC5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c21-11-1-7-17(15(9-11)19(23)24)27-13-3-5-14(6-4-13)28-18-8-2-12(22)10-16(18)20(25)26/h1-10H,21-22H2,(H,23,24)(H,25,26)
InChIKeySVIKBKSMTPPTLM-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.83
Rot. Bonds6

About 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid

5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid (PubChem CID 139816343) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
PubChem CID139816343
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1ccc(Oc2ccc(Oc3ccc(N)cc3C(=O)O)cc2)c(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c21-11-1-7-17(15(9-11)19(23)24)27-13-3-5-14(6-4-13)28-18-8-2-12(22)10-16(18)20(25)26/h1-10H,21-22H2,(H,23,24)(H,25,26)
InChIKeySVIKBKSMTPPTLM-UHFFFAOYSA-N
XLogP3.83
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
CID 18381152
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
5-amino-2-quinolin-7-yloxybenzoic acid
CID 107314381
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276
methyl 5-amino-2-phenoxybenzoate
CID 23019285
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
2-acetyloxy-5-aminobenzoic acid
CID 13140652
1-(5-amino-2-phenoxyphenyl)propan-1-one
CID 174383194

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid?
The IUPAC name of 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid (CID 139816343) is 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid?
The canonical SMILES for 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid is Nc1ccc(Oc2ccc(Oc3ccc(N)cc3C(=O)O)cc2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid?
The InChIKey is SVIKBKSMTPPTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c21-11-1-7-17(15(9-11)19(23)24)27-13-3-5-14(6-4-13)28-18-8-2-12(22)10-16(18)20(25)26/h1-10H,21-22H2,(H,23,24)(H,25,26).
What are the key properties of 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid?
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid has a molecular weight of 380.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 139816343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).