(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid

C31H32N4O8 — CID 126304212

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

(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (PubChem CID 126304212) has the molecular formula C31H32N4O8 and a molecular weight of 588.62 g/mol. Its IUPAC name is (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• PubChem CID: 126304212
• Molecular Formula: C31H32N4O8
• Molecular Weight: 588.62 g/mol
• Exact Mass: 588.22
• IUPAC Name: (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O
• InChI: InChI=1S/C31H32N4O8/c1-7-42-27-14-20(13-25(35(39)40)28(27)43-19(5)31(37)38)16-32-34-29(33-24-11-9-8-10-21(24)30(34)36)23-15-22(17(2)3)26(41-6)12-18(23)4/h8-17,19H,7H2,1-6H3,(H,37,38)/t19-/m0/s1
• InChIKey: VSVGTJSTQRCXKH-IBGZPJMESA-N
• XLogP: 5.54
• TPSA: 155.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.62
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
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 (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid?

The IUPAC name of (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid (CID 126304212) is (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid.

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

The canonical SMILES for (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc([N+](=O)[O-])c1O[C@@H](C)C(=O)O.

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

The InChIKey is VSVGTJSTQRCXKH-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32N4O8/c1-7-42-27-14-20(13-25(35(39)40)28(27)43-19(5)31(37)38)16-32-34-29(33-24-11-9-8-10-21(24)30(34)36)23-15-22(17(2)3)26(41-6)12-18(23)4/h8-17,19H,7H2,1-6H3,(H,37,38)/t19-/m0/s1.

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

(2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid has a molecular weight of 588.62 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoic acid is sourced from PubChem (CID 126304212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).