(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one

C37H31Cl2N3O5 — CID 126117153

About (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one

(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one (PubChem CID 126117153) has the molecular formula C37H31Cl2N3O5 and a molecular weight of 668.58 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
• PubChem CID: 126117153
• Molecular Formula: C37H31Cl2N3O5
• Molecular Weight: 668.58 g/mol
• Exact Mass: 667.16
• IUPAC Name: (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one
• SMILES: CCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C37H31Cl2N3O5/c1-2-46-35-19-27(14-18-34(35)47-24-28-13-15-29(38)20-32(28)39)36-40(22-25-9-5-3-6-10-25)33-17-16-30(42(44)45)21-31(33)37(43)41(36)23-26-11-7-4-8-12-26/h3-21,36H,2,22-24H2,1H3/t36-/m0/s1
• InChIKey: AJSDBDUOSLGNIR-BHVANESWSA-N
• XLogP: 9.24
• TPSA: 85.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	9.24
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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one?

The IUPAC name of (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one (CID 126117153) is (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one.

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

The canonical SMILES for (2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one is CCOc1cc([C@@H]2N(Cc3ccccc3)C(=O)c3cc([N+](=O)[O-])ccc3N2Cc2ccccc2)ccc1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is AJSDBDUOSLGNIR-BHVANESWSA-N. The full InChI is InChI=1S/C37H31Cl2N3O5/c1-2-46-35-19-27(14-18-34(35)47-24-28-13-15-29(38)20-32(28)39)36-40(22-25-9-5-3-6-10-25)33-17-16-30(42(44)45)21-31(33)37(43)41(36)23-26-11-7-4-8-12-26/h3-21,36H,2,22-24H2,1H3/t36-/m0/s1.

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

(2S)-1,3-dibenzyl-2-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one has a molecular weight of 668.58 g/mol, XLogP of 9.24, 11 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-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-6-nitro-2H-quinazolin-4-one is sourced from PubChem (CID 126117153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).