2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide

C23H15Cl2N5O6 — CID 126349178

About 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide

2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (PubChem CID 126349178) has the molecular formula C23H15Cl2N5O6 and a molecular weight of 528.31 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• PubChem CID: 126349178
• Molecular Formula: C23H15Cl2N5O6
• Molecular Weight: 528.31 g/mol
• Exact Mass: 527.04
• IUPAC Name: 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide
• SMILES: O=C(COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1
• InChI: InChI=1S/C23H15Cl2N5O6/c24-14-5-7-16(8-6-14)27-20(31)12-36-21-13(9-15(25)10-19(21)30(34)35)11-26-29-22(32)17-3-1-2-4-18(17)28-23(29)33/h1-11H,12H2,(H,27,31)(H,28,33)
• InChIKey: HQLJBEKYJXCPMM-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 148.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.31
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide (CID 126349178) is 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is O=C(COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-])Nc1ccc(Cl)cc1.

What is the InChIKey of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

The InChIKey is HQLJBEKYJXCPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N5O6/c24-14-5-7-16(8-6-14)27-20(31)12-36-21-13(9-15(25)10-19(21)30(34)35)11-26-29-22(32)17-3-1-2-4-18(17)28-23(29)33/h1-11H,12H2,(H,27,31)(H,28,33).

What are the key properties of 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide?

2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide has a molecular weight of 528.31 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(2,4-dioxo-1H-quinazolin-3-yl)iminomethyl]-6-nitrophenoxy]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 126349178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).