1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione

C₃₂H₃₁BrN₂O₅ — CID 165011424

About 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione

1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione (PubChem CID 165011424) has the molecular formula C₃₂H₃₁BrN₂O₅ and a molecular weight of 603.51 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione.

Molecular Properties

• Compound Name: 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione
• PubChem CID: 165011424
• Molecular Formula: C₃₂H₃₁BrN₂O₅
• Molecular Weight: 603.51 g/mol
• Exact Mass: 602.14
• IUPAC Name: 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione
• SMILES: O=C(Cc1ccc(Br)cc1)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)CCCc3ccccc3)cc21
• InChI: InChI=1S/C32H31BrN2O5/c33-25-14-11-23(12-15-25)18-26(36)20-34-29-19-24(30(37)10-4-8-22-6-2-1-3-7-22)13-16-28(29)31(38)35(32(34)39)21-27-9-5-17-40-27/h1-3,6-7,11-16,19,27H,4-5,8-10,17-18,20-21H2
• InChIKey: JTPLTRTZTIRWDH-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 87.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.51
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?

The IUPAC name of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione (CID 165011424) is 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione.

What is the SMILES notation for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?

The canonical SMILES for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione is O=C(Cc1ccc(Br)cc1)Cn1c(=O)n(CC2CCCO2)c(=O)c2ccc(C(=O)CCCc3ccccc3)cc21.

What is the InChIKey of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?

The InChIKey is JTPLTRTZTIRWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31BrN2O5/c33-25-14-11-23(12-15-25)18-26(36)20-34-29-19-24(30(37)10-4-8-22-6-2-1-3-7-22)13-16-28(29)31(38)35(32(34)39)21-27-9-5-17-40-27/h1-3,6-7,11-16,19,27H,4-5,8-10,17-18,20-21H2.

What are the key properties of 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione?

1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione has a molecular weight of 603.51 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-bromophenyl)-2-oxopropyl]-3-(oxolan-2-ylmethyl)-7-(4-phenylbutanoyl)quinazoline-2,4-dione is sourced from PubChem (CID 165011424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165011424 — identifiers, structure, computed properties (public domain)

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