[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate

C28H20N2O4 — CID 139203779

IUPAC[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1c2ccccc2c(COC(=O)c2cccnc2)c2ccccc12)c1cccnc1
InChIInChI=1S/C28H20N2O4/c31-27(19-7-5-13-29-15-19)33-17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-34-28(32)20-8-6-14-30-16-20/h1-16H,17-18H2
InChIKeyYXCZKQBISWEDCA-UHFFFAOYSA-N
MW448.48 g/mol
LogP5.50
Rot. Bonds6

About [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate

[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate (PubChem CID 139203779) has the molecular formula C28H20N2O4 and a molecular weight of 448.48 g/mol. Its IUPAC name is [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate.

Molecular Properties

Compound Name[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate
PubChem CID139203779
Molecular FormulaC28H20N2O4
Molecular Weight448.48 g/mol
Exact Mass448.14
IUPAC Name[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate
SMILESO=C(OCc1c2ccccc2c(COC(=O)c2cccnc2)c2ccccc12)c1cccnc1
InChIInChI=1S/C28H20N2O4/c31-27(19-7-5-13-29-15-19)33-17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-34-28(32)20-8-6-14-30-16-20/h1-16H,17-18H2
InChIKeyYXCZKQBISWEDCA-UHFFFAOYSA-N
XLogP5.50
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.48
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate?
The IUPAC name of [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate (CID 139203779) is [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate.
What is the SMILES notation for [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate?
The canonical SMILES for [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate is O=C(OCc1c2ccccc2c(COC(=O)c2cccnc2)c2ccccc12)c1cccnc1.
What is the InChIKey of [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate?
The InChIKey is YXCZKQBISWEDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4/c31-27(19-7-5-13-29-15-19)33-17-25-21-9-1-2-10-22(21)26(24-12-4-3-11-23(24)25)18-34-28(32)20-8-6-14-30-16-20/h1-16H,17-18H2.
What are the key properties of [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate?
[10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate has a molecular weight of 448.48 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(pyridine-3-carbonyloxymethyl)anthracen-9-yl]methyl pyridine-3-carboxylate is sourced from PubChem (CID 139203779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).