3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one

C28H25N3O6 — CID 4594094

About 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one

3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 4594094) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• PubChem CID: 4594094
• Molecular Formula: C28H25N3O6
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one
• SMILES: COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1
• InChI: InChI=1S/C28H25N3O6/c1-18-14-21(10-11-25(18)31(33)34)37-17-20-15-19(9-12-26(20)35-2)27-29-24-8-4-3-7-23(24)28(32)30(27)16-22-6-5-13-36-22/h3-15,27,29H,16-17H2,1-2H3
• InChIKey: NLOVSJJBRZFFCN-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 107.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The IUPAC name of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one (CID 4594094) is 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The canonical SMILES for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one is COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1ccc([N+](=O)[O-])c(C)c1.

What is the InChIKey of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

The InChIKey is NLOVSJJBRZFFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-18-14-21(10-11-25(18)31(33)34)37-17-20-15-19(9-12-26(20)35-2)27-29-24-8-4-3-7-23(24)28(32)30(27)16-22-6-5-13-36-22/h3-15,27,29H,16-17H2,1-2H3.

What are the key properties of 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one?

3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 499.52 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(furan-2-ylmethyl)-2-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 4594094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).