ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate

C46H44FN2O8P — CID 142886308

About ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate

ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate (PubChem CID 142886308) has the molecular formula C46H44FN2O8P and a molecular weight of 802.84 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate
• PubChem CID: 142886308
• Molecular Formula: C46H44FN2O8P
• Molecular Weight: 802.84 g/mol
• Exact Mass: 802.28
• IUPAC Name: ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate
• SMILES: CC.CCOC(=O)C(C)OP(CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)Oc1ccccc1
• InChI: InChI=1S/C44H38FN2O8P.C2H6/c1-3-51-44(50)29(2)54-56(55-34-18-11-6-12-19-34)27-26-52-40-35-20-13-25-46-38(35)41(53-39(31-14-7-4-8-15-31)32-16-9-5-10-17-32)37-36(40)42(48)47(43(37)49)28-30-21-23-33(45)24-22-30;1-2/h4-25,29,39H,3,26-28H2,1-2H3;1-2H3
• InChIKey: KECNTLIKHFMVHQ-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 113.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.84
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate?

The IUPAC name of ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate (CID 142886308) is ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate.

What is the SMILES notation for ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate?

The canonical SMILES for ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate is CC.CCOC(=O)C(C)OP(CCOc1c2c(c(OC(c3ccccc3)c3ccccc3)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2=O)Oc1ccccc1.

What is the InChIKey of ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate?

The InChIKey is KECNTLIKHFMVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38FN2O8P.C2H6/c1-3-51-44(50)29(2)54-56(55-34-18-11-6-12-19-34)27-26-52-40-35-20-13-25-46-38(35)41(53-39(31-14-7-4-8-15-31)32-16-9-5-10-17-32)37-36(40)42(48)47(43(37)49)28-30-21-23-33(45)24-22-30;1-2/h4-25,29,39H,3,26-28H2,1-2H3;1-2H3.

What are the key properties of ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate?

ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate has a molecular weight of 802.84 g/mol, XLogP of 10.10, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[2-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-6,8-dioxopyrrolo[3,4-g]quinolin-5-yl]oxyethyl-phenoxyphosphanyl]oxypropanoate is sourced from PubChem (CID 142886308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).