12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate

C26H36N2O4 — CID 43836069

IUPAC12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCCCCCCCCCCOC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C26H36N2O4/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22/h11-18H,1-10,19-20,27-28H2
InChIKeyHXYCSSUNIKOHMI-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.77
Rot. Bonds15

About 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate

12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate (PubChem CID 43836069) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate.

Molecular Properties

Compound Name12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
PubChem CID43836069
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Name12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate
SMILESNc1ccc(C(=O)OCCCCCCCCCCCCOC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C26H36N2O4/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22/h11-18H,1-10,19-20,27-28H2
InChIKeyHXYCSSUNIKOHMI-UHFFFAOYSA-N
XLogP5.77
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.77
H-Bond Donors ≤ 52
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

tetradecyl 4-aminobenzoate
CID 66970570
azane;butyl 4-aminobenzoate
CID 175088613
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2-[2-[2-(4-aminobenzoyl)oxyethoxy]ethoxy]ethyl 4-aminobenzoate
CID 22467709
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
6-(4-carbonochloridoylbenzoyl)oxyhexyl 4-carbonochloridoylbenzoate
CID 101056754
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
3-trimethoxysilylpropyl 4-aminobenzoate
CID 142678171
4-(diethylamino)butyl 4-aminobenzoate;hydrochloride
CID 131875080
2-[2-(4-aminobenzoyl)oxyethylsulfanyl]ethyl 4-aminobenzoate
CID 131860391

Frequently Asked Questions

What is the IUPAC name of 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate?
The IUPAC name of 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate (CID 43836069) is 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate.
What is the SMILES notation for 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate?
The canonical SMILES for 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate is Nc1ccc(C(=O)OCCCCCCCCCCCCOC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate?
The InChIKey is HXYCSSUNIKOHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c27-23-15-11-21(12-16-23)25(29)31-19-9-7-5-3-1-2-4-6-8-10-20-32-26(30)22-13-17-24(28)18-14-22/h11-18H,1-10,19-20,27-28H2.
What are the key properties of 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate?
12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate has a molecular weight of 440.58 g/mol, XLogP of 5.77, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-aminobenzoyl)oxydodecyl 4-aminobenzoate is sourced from PubChem (CID 43836069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).