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

C31H32N4O7 — CID 126297902

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

ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate (PubChem CID 126297902) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
• PubChem CID: 126297902
• Molecular Formula: C31H32N4O7
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.23
• IUPAC Name: ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O
• InChI: InChI=1S/C31H32N4O7/c1-7-41-31(37)20(5)42-27-13-12-22(35(38)39)15-21(27)17-32-34-29(33-26-11-9-8-10-23(26)30(34)36)25-16-24(18(2)3)28(40-6)14-19(25)4/h8-18,20H,7H2,1-6H3/t20-/m1/s1
• InChIKey: DKGBESIPICHDKI-HXUWFJFHSA-N
• XLogP: 5.62
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	5.62
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 ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate (CID 126297902) is ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate is CCOC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc(C(C)C)c(OC)cc2C)nc2ccccc2c1=O.

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

The InChIKey is DKGBESIPICHDKI-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-7-41-31(37)20(5)42-27-13-12-22(35(38)39)15-21(27)17-32-34-29(33-26-11-9-8-10-23(26)30(34)36)25-16-24(18(2)3)28(40-6)14-19(25)4/h8-18,20H,7H2,1-6H3/t20-/m1/s1.

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

ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate has a molecular weight of 572.62 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-2-[2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-4-nitrophenoxy]propanoate is sourced from PubChem (CID 126297902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).