bis(4-aminophenyl) benzene-1,2-dicarboxylate

C20H16N2O4 — CID 20517221

IUPACbis(4-aminophenyl) benzene-1,2-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C20H16N2O4/c21-13-5-9-15(10-6-13)25-19(23)17-3-1-2-4-18(17)20(24)26-16-11-7-14(22)8-12-16/h1-12H,21-22H2
InChIKeyOTDQBFBMCJHCJX-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.29
Rot. Bonds4

About bis(4-aminophenyl) benzene-1,2-dicarboxylate

bis(4-aminophenyl) benzene-1,2-dicarboxylate (PubChem CID 20517221) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is bis(4-aminophenyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-aminophenyl) benzene-1,2-dicarboxylate
PubChem CID20517221
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Namebis(4-aminophenyl) benzene-1,2-dicarboxylate
SMILESNc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(N)cc2)cc1
InChIInChI=1S/C20H16N2O4/c21-13-5-9-15(10-6-13)25-19(23)17-3-1-2-4-18(17)20(24)26-16-11-7-14(22)8-12-16/h1-12H,21-22H2
InChIKeyOTDQBFBMCJHCJX-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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Related Compounds

bis(3-aminophenyl) benzene-1,2-dicarboxylate
CID 140718881
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414
diphenyl benzene-1,2-dicarboxylate;phenol
CID 174922398
phenyl 2-acetylbenzoate
CID 102060857
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
2-O-(3,5-dimethylphenyl) 1-O-phenyl benzene-1,2-dicarboxylate
CID 6425517
1-O-(4-bromophenyl) 2-O-(3,5-dimethylphenyl) benzene-1,2-dicarboxylate
CID 6425855
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
benzene-1,3-diol;diphenyl benzene-1,2-dicarboxylate
CID 174808310
(4-phenylphenyl) 2-hydroxybenzoate
CID 19871808

Frequently Asked Questions

What is the IUPAC name of bis(4-aminophenyl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-aminophenyl) benzene-1,2-dicarboxylate (CID 20517221) is bis(4-aminophenyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-aminophenyl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-aminophenyl) benzene-1,2-dicarboxylate is Nc1ccc(OC(=O)c2ccccc2C(=O)Oc2ccc(N)cc2)cc1.
What is the InChIKey of bis(4-aminophenyl) benzene-1,2-dicarboxylate?
The InChIKey is OTDQBFBMCJHCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c21-13-5-9-15(10-6-13)25-19(23)17-3-1-2-4-18(17)20(24)26-16-11-7-14(22)8-12-16/h1-12H,21-22H2.
What are the key properties of bis(4-aminophenyl) benzene-1,2-dicarboxylate?
bis(4-aminophenyl) benzene-1,2-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-1,2-dicarboxylate is sourced from PubChem (CID 20517221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).