3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate

C33H29N3O6 — CID 139948181

About 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate

3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate (PubChem CID 139948181) has the molecular formula C33H29N3O6 and a molecular weight of 563.61 g/mol. Its IUPAC name is 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate.

Molecular Properties

• Compound Name: 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate
• PubChem CID: 139948181
• Molecular Formula: C33H29N3O6
• Molecular Weight: 563.61 g/mol
• Exact Mass: 563.21
• IUPAC Name: 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate
• SMILES: CCn1c(=O)c(NC(=O)Oc2ccccc2)c(-c2cccc(OCCCOC(=O)c3ccccc3)c2)c2cccnc21
• InChI: InChI=1S/C33H29N3O6/c1-2-36-30-27(18-10-19-34-30)28(29(31(36)37)35-33(39)42-25-15-7-4-8-16-25)24-14-9-17-26(22-24)40-20-11-21-41-32(38)23-12-5-3-6-13-23/h3-10,12-19,22H,2,11,20-21H2,1H3,(H,35,39)
• InChIKey: UGPOLBGJNMSGGG-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 108.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.61
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The IUPAC name of 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate (CID 139948181) is 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate.

What is the SMILES notation for 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The canonical SMILES for 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate is CCn1c(=O)c(NC(=O)Oc2ccccc2)c(-c2cccc(OCCCOC(=O)c3ccccc3)c2)c2cccnc21.

What is the InChIKey of 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

The InChIKey is UGPOLBGJNMSGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O6/c1-2-36-30-27(18-10-19-34-30)28(29(31(36)37)35-33(39)42-25-15-7-4-8-16-25)24-14-9-17-26(22-24)40-20-11-21-41-32(38)23-12-5-3-6-13-23/h3-10,12-19,22H,2,11,20-21H2,1H3,(H,35,39).

What are the key properties of 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate?

3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate has a molecular weight of 563.61 g/mol, XLogP of 6.32, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-ethyl-2-oxo-3-(phenoxycarbonylamino)-1,8-naphthyridin-4-yl]phenoxy]propyl benzoate is sourced from PubChem (CID 139948181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).