3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid

C20H16N2O6 — CID 139816364

IUPAC3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1cc(Oc2ccc(Oc3cc(N)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c21-13-5-11(19(23)24)7-17(9-13)27-15-1-2-16(4-3-15)28-18-8-12(20(25)26)6-14(22)10-18/h1-10H,21-22H2,(H,23,24)(H,25,26)
InChIKeyFZYCKGJCFZLVSK-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.83
Rot. Bonds6

About 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid

3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid (PubChem CID 139816364) has the molecular formula C20H16N2O6 and a molecular weight of 380.36 g/mol. Its IUPAC name is 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
PubChem CID139816364
Molecular FormulaC20H16N2O6
Molecular Weight380.36 g/mol
Exact Mass380.10
IUPAC Name3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1cc(Oc2ccc(Oc3cc(N)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1
InChIInChI=1S/C20H16N2O6/c21-13-5-11(19(23)24)7-17(9-13)27-15-1-2-16(4-3-15)28-18-8-12(20(25)26)6-14(22)10-18/h1-10H,21-22H2,(H,23,24)(H,25,26)
InChIKeyFZYCKGJCFZLVSK-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'}

Analyze 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[[3-[4-[[3-(4-aminophenoxy)-5-[[4-[3,5-bis[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]phenoxy]phenyl]carbamoyl]benzoyl]amino]phenoxy]-5-[[4-(3,5-dicarboxyphenoxy)phenyl]carbamoyl]benzoyl]amino]phenoxy]benzene-1,3-dicarboxylic acid
CID 101423023
4-(3-amino-5-nitrophenoxy)benzoic acid
CID 174260769
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
5-aminobenzene-1,3-dicarboxylic acid;benzene-1,4-diamine
CID 142851105
3-amino-5-(difluoromethoxy)benzoic acid
CID 167715901
3-bromo-5-(4-bromophenoxy)benzoic acid
CID 102823551
CID 173009795
CID 173009795
3,5-bis(4-amino-3-hydroxyphenoxy)benzoic acid;hydrochloride
CID 141051377
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
5-aminobenzene-1,3-dicarboxylic acid;zinc
CID 174938502
disodium;5-aminobenzene-1,3-dicarboxylic acid;hydride
CID 173081060

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid?
The IUPAC name of 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid (CID 139816364) is 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid?
The canonical SMILES for 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid is Nc1cc(Oc2ccc(Oc3cc(N)cc(C(=O)O)c3)cc2)cc(C(=O)O)c1.
What is the InChIKey of 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid?
The InChIKey is FZYCKGJCFZLVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O6/c21-13-5-11(19(23)24)7-17(9-13)27-15-1-2-16(4-3-15)28-18-8-12(20(25)26)6-14(22)10-18/h1-10H,21-22H2,(H,23,24)(H,25,26).
What are the key properties of 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid?
3-amino-5-[4-(3-amino-5-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 3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 139816364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).