3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene

C33H37F2NO3 — CID 159153984

IUPAC3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene
SMILESO=C1CC(Oc2ccccc2CCCCCCCCCC(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H27F2NO3.C13H10/c21-18(22)13-7-5-3-1-2-4-6-10-15-11-8-9-12-16(15)26-17-14-19(24)23-20(17)25;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h8-9,11-12,17-18H,1-7,10,13-14H2,(H,23,24,25);1-8H,9H2
InChIKeyKJQSRBIRMKRBBB-UHFFFAOYSA-N
MW533.66 g/mol
LogP7.67
Rot. Bonds12

About 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene

3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene (PubChem CID 159153984) has the molecular formula C33H37F2NO3 and a molecular weight of 533.66 g/mol. Its IUPAC name is 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene.

Molecular Properties

Compound Name3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene
PubChem CID159153984
Molecular FormulaC33H37F2NO3
Molecular Weight533.66 g/mol
Exact Mass533.27
IUPAC Name3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene
SMILESO=C1CC(Oc2ccccc2CCCCCCCCCC(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C20H27F2NO3.C13H10/c21-18(22)13-7-5-3-1-2-4-6-10-15-11-8-9-12-16(15)26-17-14-19(24)23-20(17)25;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h8-9,11-12,17-18H,1-7,10,13-14H2,(H,23,24,25);1-8H,9H2
InChIKeyKJQSRBIRMKRBBB-UHFFFAOYSA-N
XLogP7.67
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene?
The IUPAC name of 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene (CID 159153984) is 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene.
What is the SMILES notation for 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene?
The canonical SMILES for 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene is O=C1CC(Oc2ccccc2CCCCCCCCCC(F)F)C(=O)N1.c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene?
The InChIKey is KJQSRBIRMKRBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2NO3.C13H10/c21-18(22)13-7-5-3-1-2-4-6-10-15-11-8-9-12-16(15)26-17-14-19(24)23-20(17)25;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h8-9,11-12,17-18H,1-7,10,13-14H2,(H,23,24,25);1-8H,9H2.
What are the key properties of 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene?
3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene has a molecular weight of 533.66 g/mol, XLogP of 7.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10,10-difluorodecyl)phenoxy]pyrrolidine-2,5-dione;9H-fluorene is sourced from PubChem (CID 159153984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).