bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate

C24H24N2O4 — CID 71416852

IUPACbis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCc1ccccn1)c1ccc(C(=O)OCCCc2ccccn2)cc1
InChIInChI=1S/C24H24N2O4/c27-23(29-17-5-9-21-7-1-3-15-25-21)19-11-13-20(14-12-19)24(28)30-18-6-10-22-8-2-4-16-26-22/h1-4,7-8,11-16H,5-6,9-10,17-18H2
InChIKeyCMLZUYITPGZFLN-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.06
Rot. Bonds10

About bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate

bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate (PubChem CID 71416852) has the molecular formula C24H24N2O4 and a molecular weight of 404.47 g/mol. Its IUPAC name is bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
PubChem CID71416852
Molecular FormulaC24H24N2O4
Molecular Weight404.47 g/mol
Exact Mass404.17
IUPAC Namebis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
SMILESO=C(OCCCc1ccccn1)c1ccc(C(=O)OCCCc2ccccn2)cc1
InChIInChI=1S/C24H24N2O4/c27-23(29-17-5-9-21-7-1-3-15-25-21)19-11-13-20(14-12-19)24(28)30-18-6-10-22-8-2-4-16-26-22/h1-4,7-8,11-16H,5-6,9-10,17-18H2
InChIKeyCMLZUYITPGZFLN-UHFFFAOYSA-N
XLogP4.06
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-pyridin-2-ylpropyl benzoate
CID 13206388
2-pyridin-2-ylethyl pyrimidine-5-carboxylate
CID 141091460
2-pyridin-2-ylethyl 1,3-dioxo-2-benzofuran-5-carboxylate
CID 147912935
3-pyridin-2-ylpropyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11161308
3-pyridin-2-ylpropyl hydrogen sulfate
CID 88630497
2-pyridin-2-ylethyl 2-aminobenzoate
CID 61323549
2-[2-(pyridin-2-ylmethoxy)ethoxy]ethyl 3,4-dimethylbenzoate
CID 130399793
2-(14-pyridin-2-yltetradecyl)pyridine
CID 10594187
hexyl 4-pyridin-2-ylbenzoate
CID 132598707
2-pyridin-2-ylethyl 2-sulfanylacetate
CID 71772265
2-[3-(6-bromohexoxy)propyl]pyridine
CID 22161742
2-[6-(6-pyridin-2-ylhexoxy)hexyl]pyridine
CID 57198665

Frequently Asked Questions

What is the IUPAC name of bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate (CID 71416852) is bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate is O=C(OCCCc1ccccn1)c1ccc(C(=O)OCCCc2ccccn2)cc1.
What is the InChIKey of bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate?
The InChIKey is CMLZUYITPGZFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O4/c27-23(29-17-5-9-21-7-1-3-15-25-21)19-11-13-20(14-12-19)24(28)30-18-6-10-22-8-2-4-16-26-22/h1-4,7-8,11-16H,5-6,9-10,17-18H2.
What are the key properties of bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate?
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate has a molecular weight of 404.47 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 71416852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).