ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate

C27H31N3O7 — CID 67066418

About ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate

ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate (PubChem CID 67066418) has the molecular formula C27H31N3O7 and a molecular weight of 509.56 g/mol. Its IUPAC name is ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
• PubChem CID: 67066418
• Molecular Formula: C27H31N3O7
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.22
• IUPAC Name: ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate
• SMILES: CCOC(=O)CC(=O)c1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1
• InChI: InChI=1S/C27H31N3O7/c1-6-37-23(33)15-21(31)16-7-9-17(10-8-16)28-25(34)19-13-18(30-12-11-22(32)29-26(30)35)14-20(24(19)36-5)27(2,3)4/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,34)(H,29,32,35)
• InChIKey: SJGFKVCMOWSPRB-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 131.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate?

The IUPAC name of ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate (CID 67066418) is ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate.

What is the SMILES notation for ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate?

The canonical SMILES for ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(NC(=O)c2cc(N3CCC(=O)NC3=O)cc(C(C)(C)C)c2OC)cc1.

What is the InChIKey of ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate?

The InChIKey is SJGFKVCMOWSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7/c1-6-37-23(33)15-21(31)16-7-9-17(10-8-16)28-25(34)19-13-18(30-12-11-22(32)29-26(30)35)14-20(24(19)36-5)27(2,3)4/h7-10,13-14H,6,11-12,15H2,1-5H3,(H,28,34)(H,29,32,35).

What are the key properties of ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate?

ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate has a molecular weight of 509.56 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[[3-tert-butyl-5-(2,4-dioxo-1,3-diazinan-1-yl)-2-methoxybenzoyl]amino]phenyl]-3-oxopropanoate is sourced from PubChem (CID 67066418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).