(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one

C36H29BrClN3O5 — CID 126118008

About (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one

(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one (PubChem CID 126118008) has the molecular formula C36H29BrClN3O5 and a molecular weight of 699.00 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
• PubChem CID: 126118008
• Molecular Formula: C36H29BrClN3O5
• Molecular Weight: 699.00 g/mol
• Exact Mass: 697.10
• IUPAC Name: (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one
• SMILES: COc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C36H29BrClN3O5/c1-45-33-19-27(18-30(37)34(33)46-23-26-14-8-9-15-31(26)38)35-39(21-24-10-4-2-5-11-24)32-17-16-28(41(43)44)20-29(32)36(42)40(35)22-25-12-6-3-7-13-25/h2-20,35H,21-23H2,1H3/t35-/m0/s1
• InChIKey: DMQDBVFAQQQDMU-DHUJRADRSA-N
• XLogP: 8.96
• TPSA: 85.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.00
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?

The IUPAC name of (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one (CID 126118008) is (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one.

What is the SMILES notation for (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?

The canonical SMILES for (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one is COc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?

The InChIKey is DMQDBVFAQQQDMU-DHUJRADRSA-N. The full InChI is InChI=1S/C36H29BrClN3O5/c1-45-33-19-27(18-30(37)34(33)46-23-26-14-8-9-15-31(26)38)35-39(21-24-10-4-2-5-11-24)32-17-16-28(41(43)44)20-29(32)36(42)40(35)22-25-12-6-3-7-13-25/h2-20,35H,21-23H2,1H3/t35-/m0/s1.

What are the key properties of (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one?

(2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one has a molecular weight of 699.00 g/mol, XLogP of 8.96, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,3-dibenzyl-2-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-6-nitro-2H-quinazolin-4-one is sourced from PubChem (CID 126118008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).