2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

C35H32ClN5O6 — CID 126292142

About 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide

2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (PubChem CID 126292142) has the molecular formula C35H32ClN5O6 and a molecular weight of 654.12 g/mol. Its IUPAC name is 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• PubChem CID: 126292142
• Molecular Formula: C35H32ClN5O6
• Molecular Weight: 654.12 g/mol
• Exact Mass: 653.20
• IUPAC Name: 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(=O)Nc3ccccc3)c([N+](=O)[O-])c2)cc1C(C)C
• InChI: InChI=1S/C35H32ClN5O6/c1-5-46-31-15-22(4)27(18-26(31)21(2)3)34-39-29-14-10-9-13-25(29)35(43)40(34)37-19-23-16-28(36)33(30(17-23)41(44)45)47-20-32(42)38-24-11-7-6-8-12-24/h6-19,21H,5,20H2,1-4H3,(H,38,42)
• InChIKey: PHXNONXMSOSMMN-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 137.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.12
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The IUPAC name of 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide (CID 126292142) is 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide.

What is the SMILES notation for 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The canonical SMILES for 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cc(Cl)c(OCC(=O)Nc3ccccc3)c([N+](=O)[O-])c2)cc1C(C)C.

What is the InChIKey of 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

The InChIKey is PHXNONXMSOSMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN5O6/c1-5-46-31-15-22(4)27(18-26(31)21(2)3)34-39-29-14-10-9-13-25(29)35(43)40(34)37-19-23-16-28(36)33(30(17-23)41(44)45)47-20-32(42)38-24-11-7-6-8-12-24/h6-19,21H,5,20H2,1-4H3,(H,38,42).

What are the key properties of 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide?

2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide has a molecular weight of 654.12 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]-N-phenylacetamide is sourced from PubChem (CID 126292142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).