3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one

C28H32N2O3 — CID 54779922

About 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one

3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 54779922) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 54779922
• Molecular Formula: C28H32N2O3
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.24
• IUPAC Name: 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: CCC(C)N1C(=O)c2ccccc2NC1c1ccc(OCCCc2ccccc2)c(OC)c1
• InChI: InChI=1S/C28H32N2O3/c1-4-20(2)30-27(29-24-15-9-8-14-23(24)28(30)31)22-16-17-25(26(19-22)32-3)33-18-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-17,19-20,27,29H,4,10,13,18H2,1-3H3
• InChIKey: HEHMBELOSZNKGD-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one (CID 54779922) is 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one is CCC(C)N1C(=O)c2ccccc2NC1c1ccc(OCCCc2ccccc2)c(OC)c1.

What is the InChIKey of 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one?

The InChIKey is HEHMBELOSZNKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-20(2)30-27(29-24-15-9-8-14-23(24)28(30)31)22-16-17-25(26(19-22)32-3)33-18-10-13-21-11-6-5-7-12-21/h5-9,11-12,14-17,19-20,27,29H,4,10,13,18H2,1-3H3.

What are the key properties of 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one?

3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 444.58 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-yl-2-[3-methoxy-4-(3-phenylpropoxy)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 54779922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).