3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione

C44H47F6NO6 — CID 59700540

IUPAC3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione
SMILESCC(CC1C(=O)N(c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)C(=O)C1C)c1ccc(OCCCCCCOc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-29,36H,3-10,19-23H2,1-2H3
InChIKeyKZYUALYMNWHFEW-UHFFFAOYSA-N
MW799.85 g/mol
LogP10.88
Rot. Bonds22

About 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione

3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione (PubChem CID 59700540) has the molecular formula C44H47F6NO6 and a molecular weight of 799.85 g/mol. Its IUPAC name is 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione
PubChem CID59700540
Molecular FormulaC44H47F6NO6
Molecular Weight799.85 g/mol
Exact Mass799.33
IUPAC Name3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione
SMILESCC(CC1C(=O)N(c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)C(=O)C1C)c1ccc(OCCCCCCOc2cc(F)c(F)c(F)c2)cc1
InChIInChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-29,36H,3-10,19-23H2,1-2H3
InChIKeyKZYUALYMNWHFEW-UHFFFAOYSA-N
XLogP10.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.85
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione (CID 59700540) is 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione is CC(CC1C(=O)N(c2ccc(OCCCCCCOc3cc(F)c(F)c(F)c3)cc2)C(=O)C1C)c1ccc(OCCCCCCOc2cc(F)c(F)c(F)c2)cc1.
What is the InChIKey of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione?
The InChIKey is KZYUALYMNWHFEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F6NO6/c1-28(30-11-15-32(16-12-30)54-19-7-3-5-9-21-56-34-24-37(45)41(49)38(46)25-34)23-36-29(2)43(52)51(44(36)53)31-13-17-33(18-14-31)55-20-8-4-6-10-22-57-35-26-39(47)42(50)40(48)27-35/h11-18,24-29,36H,3-10,19-23H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione?
3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione has a molecular weight of 799.85 g/mol, XLogP of 10.88, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]-4-[2-[4-[6-(3,4,5-trifluorophenoxy)hexoxy]phenyl]propyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 59700540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).