ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

C29H22ClF2N3O6 — CID 59158316

About ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate

ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (PubChem CID 59158316) has the molecular formula C29H22ClF2N3O6 and a molecular weight of 581.96 g/mol. Its IUPAC name is ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• PubChem CID: 59158316
• Molecular Formula: C29H22ClF2N3O6
• Molecular Weight: 581.96 g/mol
• Exact Mass: 581.12
• IUPAC Name: ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(O)c2ncc(Cc3ccccc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O
• InChI: InChI=1S/C29H22ClF2N3O6/c1-2-41-28(40)20-24(36)22-23(21(30)17(13-33-22)12-16-8-4-3-5-9-16)34(27(20)39)14-29(31,32)15-35-25(37)18-10-6-7-11-19(18)26(35)38/h3-11,13,36H,2,12,14-15H2,1H3
• InChIKey: SZBMNEVRPNFDSI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 118.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.96
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate (CID 59158316) is ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1c(O)c2ncc(Cc3ccccc3)c(Cl)c2n(CC(F)(F)CN2C(=O)c3ccccc3C2=O)c1=O.

What is the InChIKey of ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

The InChIKey is SZBMNEVRPNFDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2N3O6/c1-2-41-28(40)20-24(36)22-23(21(30)17(13-33-22)12-16-8-4-3-5-9-16)34(27(20)39)14-29(31,32)15-35-25(37)18-10-6-7-11-19(18)26(35)38/h3-11,13,36H,2,12,14-15H2,1H3.

What are the key properties of ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate?

ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate has a molecular weight of 581.96 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-benzyl-8-chloro-1-[3-(1,3-dioxoisoindol-2-yl)-2,2-difluoropropyl]-4-hydroxy-2-oxo-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 59158316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).