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

C38H30N2O5 — CID 174580349

IUPAC3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.O=C1c2c(ccc3c2cc(O)c2ccccc23)C(c2ccccc2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C31H22O3.C7H8N2O2/c32-27-18-25-22(21-13-7-8-14-23(21)27)15-16-24-28(20-11-5-2-6-12-20)30(33)26(31(34)29(24)25)17-19-9-3-1-4-10-19;1-2-11-7(10)6-3-8-5-9-4-6/h1-16,18,26,28,32H,17H2;3-5H,2H2,1H3
InChIKeyHJIPCJXOGAXQCO-UHFFFAOYSA-N
MW594.67 g/mol
LogP7.11
Rot. Bonds5

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

3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate (PubChem CID 174580349) has the molecular formula C38H30N2O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
PubChem CID174580349
Molecular FormulaC38H30N2O5
Molecular Weight594.67 g/mol
Exact Mass594.22
IUPAC Name3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncnc1.O=C1c2c(ccc3c2cc(O)c2ccccc23)C(c2ccccc2)C(=O)C1Cc1ccccc1
InChIInChI=1S/C31H22O3.C7H8N2O2/c32-27-18-25-22(21-13-7-8-14-23(21)27)15-16-24-28(20-11-5-2-6-12-20)30(33)26(31(34)29(24)25)17-19-9-3-1-4-10-19;1-2-11-7(10)6-3-8-5-9-4-6/h1-16,18,26,28,32H,17H2;3-5H,2H2,1H3
InChIKeyHJIPCJXOGAXQCO-UHFFFAOYSA-N
XLogP7.11
TPSA106.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.67
LogP ≤ 57.11
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The IUPAC name of 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate (CID 174580349) is 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate.
What is the SMILES notation for 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The canonical SMILES for 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate is CCOC(=O)c1cncnc1.O=C1c2c(ccc3c2cc(O)c2ccccc23)C(c2ccccc2)C(=O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
The InChIKey is HJIPCJXOGAXQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O3.C7H8N2O2/c32-27-18-25-22(21-13-7-8-14-23(21)27)15-16-24-28(20-11-5-2-6-12-20)30(33)26(31(34)29(24)25)17-19-9-3-1-4-10-19;1-2-11-7(10)6-3-8-5-9-4-6/h1-16,18,26,28,32H,17H2;3-5H,2H2,1H3.
What are the key properties of 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate?
3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 7.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-hydroxy-1-phenyl-1H-chrysene-2,4-dione;ethyl pyrimidine-5-carboxylate is sourced from PubChem (CID 174580349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).