1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione

C39H26N2O4 — CID 163832982

About 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione

1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione (PubChem CID 163832982) has the molecular formula C39H26N2O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione
• PubChem CID: 163832982
• Molecular Formula: C39H26N2O4
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.19
• IUPAC Name: 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione
• SMILES: CC12C=CC=CC1Oc1c(-c3ccc(-n4c(=O)n(-c5cccc6oc7ccccc7c56)c(=O)c5ccccc54)cc3)cccc12
• InChI: InChI=1S/C39H26N2O4/c1-39-23-7-6-18-34(39)45-36-26(12-8-13-29(36)39)24-19-21-25(22-20-24)40-30-14-4-2-10-27(30)37(42)41(38(40)43)31-15-9-17-33-35(31)28-11-3-5-16-32(28)44-33/h2-23,34H,1H3
• InChIKey: OFHDXYCEXKMHDG-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 66.37 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione?

The IUPAC name of 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione (CID 163832982) is 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione.

What is the SMILES notation for 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione?

The canonical SMILES for 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione is CC12C=CC=CC1Oc1c(-c3ccc(-n4c(=O)n(-c5cccc6oc7ccccc7c56)c(=O)c5ccccc54)cc3)cccc12.

What is the InChIKey of 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione?

The InChIKey is OFHDXYCEXKMHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N2O4/c1-39-23-7-6-18-34(39)45-36-26(12-8-13-29(36)39)24-19-21-25(22-20-24)40-30-14-4-2-10-27(30)37(42)41(38(40)43)31-15-9-17-33-35(31)28-11-3-5-16-32(28)44-33/h2-23,34H,1H3.

What are the key properties of 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione?

1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione has a molecular weight of 586.65 g/mol, XLogP of 7.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(9a-methyl-5aH-dibenzofuran-4-yl)phenyl]-3-dibenzofuran-1-ylquinazoline-2,4-dione is sourced from PubChem (CID 163832982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).