5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid

C20H23NO6 — CID 102321827

IUPAC5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(OCCCCCCOc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C20H23NO6/c21-16-5-7-17(8-6-16)26-9-3-1-2-4-10-27-18-12-14(19(22)23)11-15(13-18)20(24)25/h5-8,11-13H,1-4,9-10,21H2,(H,22,23)(H,24,25)
InChIKeyPNHQSLVXSCUFAF-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.68
Rot. Bonds11

About 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid

5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid (PubChem CID 102321827) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
PubChem CID102321827
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccc(OCCCCCCOc2cc(C(=O)O)cc(C(=O)O)c2)cc1
InChIInChI=1S/C20H23NO6/c21-16-5-7-17(8-6-16)26-9-3-1-2-4-10-27-18-12-14(19(22)23)11-15(13-18)20(24)25/h5-8,11-13H,1-4,9-10,21H2,(H,22,23)(H,24,25)
InChIKeyPNHQSLVXSCUFAF-UHFFFAOYSA-N
XLogP3.68
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
5-[5-[4-(4-methoxyphenyl)phenoxy]pentoxy]benzene-1,3-dicarboxylic acid
CID 100977518
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
6-(4-aminophenoxy)hexanoic acid
CID 3028577
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4-aminobenzoic acid;4-(2-aminoethoxy)benzoic acid
CID 157214876
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
(4-aminophenyl) 6-(4-aminophenoxy)hexanoate
CID 86294322

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid (CID 102321827) is 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid is Nc1ccc(OCCCCCCOc2cc(C(=O)O)cc(C(=O)O)c2)cc1.
What is the InChIKey of 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is PNHQSLVXSCUFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6/c21-16-5-7-17(8-6-16)26-9-3-1-2-4-10-27-18-12-14(19(22)23)11-15(13-18)20(24)25/h5-8,11-13H,1-4,9-10,21H2,(H,22,23)(H,24,25).
What are the key properties of 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid?
5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 373.41 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 102321827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).