diquinolin-8-yl benzene-1,2-dicarboxylate

C26H16N2O4 — CID 154085915

IUPACdiquinolin-8-yl benzene-1,2-dicarboxylate
SMILESO=C(Oc1cccc2cccnc12)c1ccccc1C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C26H16N2O4/c29-25(31-21-13-3-7-17-9-5-15-27-23(17)21)19-11-1-2-12-20(19)26(30)32-22-14-4-8-18-10-6-16-28-24(18)22/h1-16H
InChIKeyQWNQXYWOJJCPDX-UHFFFAOYSA-N
MW420.42 g/mol
LogP5.22
Rot. Bonds4

About diquinolin-8-yl benzene-1,2-dicarboxylate

diquinolin-8-yl benzene-1,2-dicarboxylate (PubChem CID 154085915) has the molecular formula C26H16N2O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is diquinolin-8-yl benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediquinolin-8-yl benzene-1,2-dicarboxylate
PubChem CID154085915
Molecular FormulaC26H16N2O4
Molecular Weight420.42 g/mol
Exact Mass420.11
IUPAC Namediquinolin-8-yl benzene-1,2-dicarboxylate
SMILESO=C(Oc1cccc2cccnc12)c1ccccc1C(=O)Oc1cccc2cccnc12
InChIInChI=1S/C26H16N2O4/c29-25(31-21-13-3-7-17-9-5-15-27-23(17)21)19-11-1-2-12-20(19)26(30)32-22-14-4-8-18-10-6-16-28-24(18)22/h1-16H
InChIKeyQWNQXYWOJJCPDX-UHFFFAOYSA-N
XLogP5.22
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.42
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

quinolin-8-yl 2-ethenylbenzoate
CID 162003110
quinolin-8-yl 1-hydroxynaphthalene-2-carboxylate
CID 90474305
quinolin-8-yl 2-(1,3-benzothiazol-2-yl)pyridine-3-carboxylate
CID 18858955
phenyl quinoline-8-carboxylate
CID 2227226
hydron;quinolin-8-yl thiophene-2-carboxylate;chloride
CID 652773
quinolin-8-yl 2-(naphthalen-2-ylsulfonylamino)benzoate
CID 3301854
quinolin-8-yl 2,5-dinitrobenzoate
CID 3124826
quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648116
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
(2-methoxyphenyl)-quinolin-8-ylmethanone
CID 81215631
quinolin-8-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648243
naphthalen-1-yl 2-ethoxypyridine-3-carboxylate
CID 7913806

Frequently Asked Questions

What is the IUPAC name of diquinolin-8-yl benzene-1,2-dicarboxylate?
The IUPAC name of diquinolin-8-yl benzene-1,2-dicarboxylate (CID 154085915) is diquinolin-8-yl benzene-1,2-dicarboxylate.
What is the SMILES notation for diquinolin-8-yl benzene-1,2-dicarboxylate?
The canonical SMILES for diquinolin-8-yl benzene-1,2-dicarboxylate is O=C(Oc1cccc2cccnc12)c1ccccc1C(=O)Oc1cccc2cccnc12.
What is the InChIKey of diquinolin-8-yl benzene-1,2-dicarboxylate?
The InChIKey is QWNQXYWOJJCPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4/c29-25(31-21-13-3-7-17-9-5-15-27-23(17)21)19-11-1-2-12-20(19)26(30)32-22-14-4-8-18-10-6-16-28-24(18)22/h1-16H.
What are the key properties of diquinolin-8-yl benzene-1,2-dicarboxylate?
diquinolin-8-yl benzene-1,2-dicarboxylate has a molecular weight of 420.42 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diquinolin-8-yl benzene-1,2-dicarboxylate is sourced from PubChem (CID 154085915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).