5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid

C26H33NO7 — CID 143466097

IUPAC5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccccc1COC(=O)CCCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C26H33NO7/c27-23-12-9-8-11-19(23)18-34-24(28)13-7-5-3-1-2-4-6-10-14-33-22-16-20(25(29)30)15-21(17-22)26(31)32/h8-9,11-12,15-17H,1-7,10,13-14,18,27H2,(H,29,30)(H,31,32)
InChIKeyJZOSCZWWZOAJHH-UHFFFAOYSA-N
MW471.55 g/mol
LogP5.30
Rot. Bonds16

About 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid

5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid (PubChem CID 143466097) has the molecular formula C26H33NO7 and a molecular weight of 471.55 g/mol. Its IUPAC name is 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
PubChem CID143466097
Molecular FormulaC26H33NO7
Molecular Weight471.55 g/mol
Exact Mass471.23
IUPAC Name5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid
SMILESNc1ccccc1COC(=O)CCCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C26H33NO7/c27-23-12-9-8-11-19(23)18-34-24(28)13-7-5-3-1-2-4-6-10-14-33-22-16-20(25(29)30)15-21(17-22)26(31)32/h8-9,11-12,15-17H,1-7,10,13-14,18,27H2,(H,29,30)(H,31,32)
InChIKeyJZOSCZWWZOAJHH-UHFFFAOYSA-N
XLogP5.30
TPSA136.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.55
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-aminophenoxy)hexoxy]benzene-1,3-dicarboxylic acid
CID 102321827
(2S)-2-amino-6-[(2-aminophenyl)methoxy]-6-oxohexanoic acid
CID 174305838
methyl 3-(10-aminodecoxy)-5-(11-oxo-11-phenylmethoxyundecoxy)benzoate
CID 100957488
5-nonoxybenzene-1,3-dicarboxylic acid
CID 101082617
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
6-O-[(2-aminophenyl)methyl] 1-O-methyl 2-aminohexanedioate
CID 174668163
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
benzyl 5-aminooxypentanoate
CID 71521535
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
3-(5-amino-5-oxopentoxy)-5-fluorobenzoic acid
CID 114281657

Frequently Asked Questions

What is the IUPAC name of 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid (CID 143466097) is 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid is Nc1ccccc1COC(=O)CCCCCCCCCCOc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid?
The InChIKey is JZOSCZWWZOAJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO7/c27-23-12-9-8-11-19(23)18-34-24(28)13-7-5-3-1-2-4-6-10-14-33-22-16-20(25(29)30)15-21(17-22)26(31)32/h8-9,11-12,15-17H,1-7,10,13-14,18,27H2,(H,29,30)(H,31,32).
What are the key properties of 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid?
5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid has a molecular weight of 471.55 g/mol, XLogP of 5.30, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-[(2-aminophenyl)methoxy]-11-oxoundecoxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 143466097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).