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

C32H33ClN4O7 — CID 126298651

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

ethyl (2S)-2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126298651) has the molecular formula C32H33ClN4O7 and a molecular weight of 621.09 g/mol. Its IUPAC name is ethyl (2S)-2-[4-chloro-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-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126298651
• Molecular Formula: C32H33ClN4O7
• Molecular Weight: 621.09 g/mol
• Exact Mass: 620.20
• IUPAC Name: ethyl (2S)-2-[4-chloro-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)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C32H33ClN4O7/c1-7-42-28-13-19(5)25(16-24(28)18(3)4)30-35-26-12-10-9-11-23(26)31(38)36(30)34-17-21-14-22(33)15-27(37(40)41)29(21)44-20(6)32(39)43-8-2/h9-18,20H,7-8H2,1-6H3/t20-/m0/s1
• InChIKey: GUHIEXMNGMHFDW-FQEVSTJZSA-N
• XLogP: 6.67
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.09
LogP ≤ 5	6.67
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-[4-chloro-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-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (CID 126298651) is ethyl (2S)-2-[4-chloro-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-[4-chloro-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-[4-chloro-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)cc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is GUHIEXMNGMHFDW-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H33ClN4O7/c1-7-42-28-13-19(5)25(16-24(28)18(3)4)30-35-26-12-10-9-11-23(26)31(38)36(30)34-17-21-14-22(33)15-27(37(40)41)29(21)44-20(6)32(39)43-8-2/h9-18,20H,7-8H2,1-6H3/t20-/m0/s1.

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

ethyl (2S)-2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 621.09 g/mol, XLogP of 6.67, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[4-chloro-2-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126298651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).