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

C20H15NO6 — CID 122388831

IUPAC4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1ccc(Oc2ccc(C(=O)O)cc2)cc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15NO6/c21-17-10-9-16(26-14-5-1-12(2-6-14)19(22)23)11-18(17)27-15-7-3-13(4-8-15)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)
InChIKeyJBBATOFUSWICJN-UHFFFAOYSA-N
MW365.34 g/mol
LogP4.25
Rot. Bonds6

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

4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid (PubChem CID 122388831) has the molecular formula C20H15NO6 and a molecular weight of 365.34 g/mol. Its IUPAC name is 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
PubChem CID122388831
Molecular FormulaC20H15NO6
Molecular Weight365.34 g/mol
Exact Mass365.09
IUPAC Name4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid
SMILESNc1ccc(Oc2ccc(C(=O)O)cc2)cc1Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H15NO6/c21-17-10-9-16(26-14-5-1-12(2-6-14)19(22)23)11-18(17)27-15-7-3-13(4-8-15)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25)
InChIKeyJBBATOFUSWICJN-UHFFFAOYSA-N
XLogP4.25
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(4-carbamoylphenoxy)benzoic acid
CID 82796681
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
4-[4-[4-(4-carboxyphenoxy)phenoxy]phenoxy]benzoic acid
CID 14177974
4-amino-3-(3-iodophenoxy)benzoic acid
CID 82796588
benzene-1,3-diamine;4-(4-carboxyphenoxy)benzoic acid
CID 67851830
2-amino-5-(4-carbamoylphenoxy)benzoic acid
CID 60986679
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
4-phenoxybenzoic acid;hydrochloride
CID 70385625
4-[2-(4-amino-3-hydroperoxyphenoxy)phenoxy]-2-hydroperoxyaniline
CID 161452691
4-(2-aminopyrimidin-5-yl)oxybenzoic acid
CID 115038087
methyl 4-amino-3-(4-methylphenoxy)benzoate
CID 79017162
4-amino-N-methyl-3-phenoxybenzamide
CID 63357107

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid?
The IUPAC name of 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid (CID 122388831) is 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid.
What is the SMILES notation for 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid?
The canonical SMILES for 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid is Nc1ccc(Oc2ccc(C(=O)O)cc2)cc1Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid?
The InChIKey is JBBATOFUSWICJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO6/c21-17-10-9-16(26-14-5-1-12(2-6-14)19(22)23)11-18(17)27-15-7-3-13(4-8-15)20(24)25/h1-11H,21H2,(H,22,23)(H,24,25).
What are the key properties of 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid?
4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid has a molecular weight of 365.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-(4-carboxyphenoxy)phenoxy]benzoic acid is sourced from PubChem (CID 122388831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).