ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate

C32H34N4O7 — CID 126313828

About ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate

ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126313828) has the molecular formula C32H34N4O7 and a molecular weight of 586.65 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126313828
• Molecular Formula: C32H34N4O7
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.24
• IUPAC Name: ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H34N4O7/c1-7-41-28-16-20(5)25(17-24(28)19(3)4)30-34-26-14-10-9-13-23(26)31(37)35(30)33-18-22-12-11-15-27(36(39)40)29(22)43-21(6)32(38)42-8-2/h9-19,21H,7-8H2,1-6H3/t21-/m0/s1
• InChIKey: UGHRHPVGETTWGN-NRFANRHFSA-N
• XLogP: 6.01
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	6.01
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 (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?

The IUPAC name of ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (CID 126313828) is ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is CCOC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc(C(C)C)c(OCC)cc3C)nc3ccccc3c2=O)cccc1[N+](=O)[O-].

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

The InChIKey is UGHRHPVGETTWGN-NRFANRHFSA-N. The full InChI is InChI=1S/C32H34N4O7/c1-7-41-28-16-20(5)25(17-24(28)19(3)4)30-34-26-14-10-9-13-23(26)31(37)35(30)33-18-22-12-11-15-27(36(39)40)29(22)43-21(6)32(38)42-8-2/h9-19,21H,7-8H2,1-6H3/t21-/m0/s1.

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

ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 586.65 g/mol, XLogP of 6.01, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126313828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).