methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate

C29H28N4O7 — CID 126297884

About methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate

methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate (PubChem CID 126297884) has the molecular formula C29H28N4O7 and a molecular weight of 544.56 g/mol. Its IUPAC name is methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate
• PubChem CID: 126297884
• Molecular Formula: C29H28N4O7
• Molecular Weight: 544.56 g/mol
• Exact Mass: 544.20
• IUPAC Name: methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate
• SMILES: COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C29H28N4O7/c1-17(2)22-14-23(18(3)12-26(22)38-4)28-31-24-9-7-6-8-21(24)29(35)32(28)30-15-19-13-20(33(36)37)10-11-25(19)40-16-27(34)39-5/h6-15,17H,16H2,1-5H3
• InChIKey: YIZTXPRLZUOPNF-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.56
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate?

The IUPAC name of methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate (CID 126297884) is methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate.

What is the SMILES notation for methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate?

The canonical SMILES for methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate is COC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

What is the InChIKey of methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate?

The InChIKey is YIZTXPRLZUOPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O7/c1-17(2)22-14-23(18(3)12-26(22)38-4)28-31-24-9-7-6-8-21(24)29(35)32(28)30-15-19-13-20(33(36)37)10-11-25(19)40-16-27(34)39-5/h6-15,17H,16H2,1-5H3.

What are the key properties of methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate?

methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate has a molecular weight of 544.56 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]acetate is sourced from PubChem (CID 126297884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).