2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane

C48H34F6N2O7 — CID 139055727

About 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane

2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane (PubChem CID 139055727) has the molecular formula C48H34F6N2O7 and a molecular weight of 864.80 g/mol. Its IUPAC name is 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane.

Molecular Properties

• Compound Name: 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
• PubChem CID: 139055727
• Molecular Formula: C48H34F6N2O7
• Molecular Weight: 864.80 g/mol
• Exact Mass: 864.23
• IUPAC Name: 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane
• SMILES: CCOCC.O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)c([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2cc(N3C(=O)c4ccccc4C3=O)ccc2Oc2ccccc2)c1
• InChI: InChI=1S/C44H24F6N2O6.C4H10O/c45-41(33-23-25(19-21-35(33)57-27-11-3-1-4-12-27)51-37(53)29-15-7-8-16-30(29)38(51)54)42(46,44(49,50)43(41,47)48)34-24-26(20-22-36(34)58-28-13-5-2-6-14-28)52-39(55)31-17-9-10-18-32(31)40(52)56;1-3-5-4-2/h1-24H;3-4H2,1-2H3/t41-,42-;/m1./s1
• InChIKey: UMQHSMWXWVHNAV-FSYWDRBWSA-N
• XLogP: 11.23
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.80
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane?

The IUPAC name of 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane (CID 139055727) is 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane.

What is the SMILES notation for 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane?

The canonical SMILES for 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane is CCOCC.O=C1c2ccccc2C(=O)N1c1ccc(Oc2ccccc2)c([C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)c2cc(N3C(=O)c4ccccc4C3=O)ccc2Oc2ccccc2)c1.

What is the InChIKey of 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane?

The InChIKey is UMQHSMWXWVHNAV-FSYWDRBWSA-N. The full InChI is InChI=1S/C44H24F6N2O6.C4H10O/c45-41(33-23-25(19-21-35(33)57-27-11-3-1-4-12-27)51-37(53)29-15-7-8-16-30(29)38(51)54)42(46,44(49,50)43(41,47)48)34-24-26(20-22-36(34)58-28-13-5-2-6-14-28)52-39(55)31-17-9-10-18-32(31)40(52)56;1-3-5-4-2/h1-24H;3-4H2,1-2H3/t41-,42-;/m1./s1.

What are the key properties of 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane?

2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane has a molecular weight of 864.80 g/mol, XLogP of 11.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R,2R)-2-[5-(1,3-dioxoisoindol-2-yl)-2-phenoxyphenyl]-1,2,3,3,4,4-hexafluorocyclobutyl]-4-phenoxyphenyl]isoindole-1,3-dione;ethoxyethane is sourced from PubChem (CID 139055727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).