2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid

C27H22N2O6 — CID 18381152

IUPAC2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
SMILESNc1ccc(Oc2ccc(Cc3ccc(Oc4ccc(N)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C27H22N2O6/c28-18-3-7-20(8-4-18)34-24-11-1-16(14-22(24)26(30)31)13-17-2-12-25(23(15-17)27(32)33)35-21-9-5-19(29)6-10-21/h1-12,14-15H,13,28-29H2,(H,30,31)(H,32,33)
InChIKeyRDTDGXFPRZNCAF-UHFFFAOYSA-N
MW470.48 g/mol
LogP5.42
Rot. Bonds8

About 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid

2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid (PubChem CID 18381152) has the molecular formula C27H22N2O6 and a molecular weight of 470.48 g/mol. Its IUPAC name is 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid.

Molecular Properties

Compound Name2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
PubChem CID18381152
Molecular FormulaC27H22N2O6
Molecular Weight470.48 g/mol
Exact Mass470.15
IUPAC Name2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid
SMILESNc1ccc(Oc2ccc(Cc3ccc(Oc4ccc(N)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1
InChIInChI=1S/C27H22N2O6/c28-18-3-7-20(8-4-18)34-24-11-1-16(14-22(24)26(30)31)13-17-2-12-25(23(15-17)27(32)33)35-21-9-5-19(29)6-10-21/h1-12,14-15H,13,28-29H2,(H,30,31)(H,32,33)
InChIKeyRDTDGXFPRZNCAF-UHFFFAOYSA-N
XLogP5.42
TPSA145.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.48
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
5-amino-2-(4-propan-2-ylphenoxy)benzoic acid
CID 60988094
5-amino-2-(4-propoxyphenoxy)benzoic acid
CID 60987362
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
4-[4-[[4-(4-aminophenoxy)-3-methoxyphenyl]methyl]-2-methoxyphenoxy]aniline
CID 18926100
2-amino-5-benzylbenzoic acid
CID 23538086
2-amino-4-[(4-amino-3-carboxyphenyl)methyl]benzoic acid
CID 928521
2-aminooxy-5-[(4-chlorophenyl)methyl]benzoic acid
CID 90988017
2-(3,5-dimethylphenoxy)-5-methylbenzoic acid
CID 55192437
5-amino-2-(3-ethoxyphenoxy)benzoic acid
CID 62338276
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
4-amino-2-(2-phenoxybenzoyl)oxybenzoic acid
CID 56607371

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid?
The IUPAC name of 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid (CID 18381152) is 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid.
What is the SMILES notation for 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid?
The canonical SMILES for 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid is Nc1ccc(Oc2ccc(Cc3ccc(Oc4ccc(N)cc4)c(C(=O)O)c3)cc2C(=O)O)cc1.
What is the InChIKey of 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid?
The InChIKey is RDTDGXFPRZNCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O6/c28-18-3-7-20(8-4-18)34-24-11-1-16(14-22(24)26(30)31)13-17-2-12-25(23(15-17)27(32)33)35-21-9-5-19(29)6-10-21/h1-12,14-15H,13,28-29H2,(H,30,31)(H,32,33).
What are the key properties of 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid?
2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid has a molecular weight of 470.48 g/mol, XLogP of 5.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)-5-[[4-(4-aminophenoxy)-3-carboxyphenyl]methyl]benzoic acid is sourced from PubChem (CID 18381152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).