bis(4-aminophenyl) benzene-1,4-dicarboxylate

C20H16N2O4 — CID 53401222

IUPACbis(4-aminophenyl) benzene-1,4-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C20H16N2O4/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18/h1-12H,21-22H2
InChIKeyCFTXGNJIXHFHTH-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.29
Rot. Bonds4

About bis(4-aminophenyl) benzene-1,4-dicarboxylate

bis(4-aminophenyl) benzene-1,4-dicarboxylate (PubChem CID 53401222) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is bis(4-aminophenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-aminophenyl) benzene-1,4-dicarboxylate
PubChem CID53401222
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namebis(4-aminophenyl) benzene-1,4-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C20H16N2O4/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18/h1-12H,21-22H2
InChIKeyCFTXGNJIXHFHTH-UHFFFAOYSA-N
XLogP3.29
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-aminophenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(4-aminophenyl) benzene-1,4-dicarboxylate (CID 53401222) is bis(4-aminophenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-aminophenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-aminophenyl) benzene-1,4-dicarboxylate is Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(N)cc3)cc2)cc1.
What is the InChIKey of bis(4-aminophenyl) benzene-1,4-dicarboxylate?
The InChIKey is CFTXGNJIXHFHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-15-5-9-17(10-6-15)25-19(23)13-1-2-14(4-3-13)20(24)26-18-11-7-16(22)8-12-18/h1-12H,21-22H2.
What are the key properties of bis(4-aminophenyl) benzene-1,4-dicarboxylate?
bis(4-aminophenyl) benzene-1,4-dicarboxylate has a molecular weight of 348.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-aminophenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 53401222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).