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

C35H28ClN3O4 — CID 126122068

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

(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one (PubChem CID 126122068) has the molecular formula C35H28ClN3O4 and a molecular weight of 590.08 g/mol. Its IUPAC name is (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one.

Molecular Properties

• Compound Name: (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
• PubChem CID: 126122068
• Molecular Formula: C35H28ClN3O4
• Molecular Weight: 590.08 g/mol
• Exact Mass: 589.18
• IUPAC Name: (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one
• SMILES: O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1Cc1ccccc1
• InChI: InChI=1S/C35H28ClN3O4/c36-29-15-11-27(12-16-29)24-43-31-18-13-28(14-19-31)34-37(22-25-7-3-1-4-8-25)33-20-17-30(39(41)42)21-32(33)35(40)38(34)23-26-9-5-2-6-10-26/h1-21,34H,22-24H2/t34-/m0/s1
• InChIKey: KIGLYCKIHPBFQG-UMSFTDKQSA-N
• XLogP: 8.19
• TPSA: 75.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.08
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one?

The IUPAC name of (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one (CID 126122068) is (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one.

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

The canonical SMILES for (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one is O=C1c2cc([N+](=O)[O-])ccc2N(Cc2ccccc2)[C@H](c2ccc(OCc3ccc(Cl)cc3)cc2)N1Cc1ccccc1.

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

The InChIKey is KIGLYCKIHPBFQG-UMSFTDKQSA-N. The full InChI is InChI=1S/C35H28ClN3O4/c36-29-15-11-27(12-16-29)24-43-31-18-13-28(14-19-31)34-37(22-25-7-3-1-4-8-25)33-20-17-30(39(41)42)21-32(33)35(40)38(34)23-26-9-5-2-6-10-26/h1-21,34H,22-24H2/t34-/m0/s1.

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

(2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one has a molecular weight of 590.08 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1,3-dibenzyl-2-[4-[(4-chlorophenyl)methoxy]phenyl]-6-nitro-2H-quinazolin-4-one is sourced from PubChem (CID 126122068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).