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

C30H29ClN4O7 — CID 126312922

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

methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (PubChem CID 126312922) has the molecular formula C30H29ClN4O7 and a molecular weight of 593.04 g/mol. Its IUPAC name is methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• PubChem CID: 126312922
• Molecular Formula: C30H29ClN4O7
• Molecular Weight: 593.04 g/mol
• Exact Mass: 592.17
• IUPAC Name: methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate
• SMILES: COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C30H29ClN4O7/c1-16(2)22-14-23(17(3)11-26(22)40-5)28-33-24-10-8-7-9-21(24)29(36)34(28)32-15-19-12-20(31)13-25(35(38)39)27(19)42-18(4)30(37)41-6/h7-16,18H,1-6H3/t18-/m0/s1
• InChIKey: QUQZGVVAXYTDAP-SFHVURJKSA-N
• XLogP: 5.89
• TPSA: 135.15 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.04
LogP ≤ 5	5.89
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 (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate?

The IUPAC name of methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate (CID 126312922) is methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate.

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

The canonical SMILES for methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is COC(=O)[C@H](C)Oc1c(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is QUQZGVVAXYTDAP-SFHVURJKSA-N. The full InChI is InChI=1S/C30H29ClN4O7/c1-16(2)22-14-23(17(3)11-26(22)40-5)28-33-24-10-8-7-9-21(24)29(36)34(28)32-15-19-12-20(31)13-25(35(38)39)27(19)42-18(4)30(37)41-6/h7-16,18H,1-6H3/t18-/m0/s1.

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

methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate has a molecular weight of 593.04 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[4-chloro-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]-6-nitrophenoxy]propanoate is sourced from PubChem (CID 126312922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).