3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate

C32H26N2O5 — CID 174580296

IUPAC3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.O=C1Cc2ccc3c(cc(O)c4ccccc43)c2C(=O)C1Cc1ccccc1
InChIInChI=1S/C25H18O3.C7H8N2O2/c26-22-13-16-10-11-18-17-8-4-5-9-19(17)23(27)14-20(18)24(16)25(28)21(22)12-15-6-2-1-3-7-15;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,21,27H,12-13H2;3-5H,2H2,1H3
InChIKeyOAIUAOYZAOOHDT-UHFFFAOYSA-N
MW518.57 g/mol
LogP5.52
Rot. Bonds4

About 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate

3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate (PubChem CID 174580296) has the molecular formula C32H26N2O5 and a molecular weight of 518.57 g/mol. Its IUPAC name is 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
PubChem CID174580296
Molecular FormulaC32H26N2O5
Molecular Weight518.57 g/mol
Exact Mass518.18
IUPAC Name3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.O=C1Cc2ccc3c(cc(O)c4ccccc43)c2C(=O)C1Cc1ccccc1
InChIInChI=1S/C25H18O3.C7H8N2O2/c26-22-13-16-10-11-18-17-8-4-5-9-19(17)23(27)14-20(18)24(16)25(28)21(22)12-15-6-2-1-3-7-15;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,21,27H,12-13H2;3-5H,2H2,1H3
InChIKeyOAIUAOYZAOOHDT-UHFFFAOYSA-N
XLogP5.52
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.57
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-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 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate (CID 174580296) is 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate.
What is the SMILES notation for 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.O=C1Cc2ccc3c(cc(O)c4ccccc43)c2C(=O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The InChIKey is OAIUAOYZAOOHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O3.C7H8N2O2/c26-22-13-16-10-11-18-17-8-4-5-9-19(17)23(27)14-20(18)24(16)25(28)21(22)12-15-6-2-1-3-7-15;1-2-11-7(10)6-3-8-5-9-4-6/h1-11,14,21,27H,12-13H2;3-5H,2H2,1H3.
What are the key properties of 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate has a molecular weight of 518.57 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-hydroxy-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174580296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).