1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one

C29H22F9NO — CID 175420127

IUPAC1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one
SMILESCC1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N(Cc2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H22F9NO/c1-25(18-26(30,31)27(32,33)28(34,35)29(36,37)38)22(20-13-7-3-8-14-20)23(21-15-9-4-10-16-21)39(24(25)40)17-19-11-5-2-6-12-19/h2-16H,17-18H2,1H3
InChIKeyZJPGWWHQQJIQJF-UHFFFAOYSA-N
MW571.48 g/mol
LogP8.46
Rot. Bonds8

About 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one

1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one (PubChem CID 175420127) has the molecular formula C29H22F9NO and a molecular weight of 571.48 g/mol. Its IUPAC name is 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one.

Molecular Properties

Compound Name1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one
PubChem CID175420127
Molecular FormulaC29H22F9NO
Molecular Weight571.48 g/mol
Exact Mass571.16
IUPAC Name1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one
SMILESCC1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N(Cc2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H22F9NO/c1-25(18-26(30,31)27(32,33)28(34,35)29(36,37)38)22(20-13-7-3-8-14-20)23(21-15-9-4-10-16-21)39(24(25)40)17-19-11-5-2-6-12-19/h2-16H,17-18H2,1H3
InChIKeyZJPGWWHQQJIQJF-UHFFFAOYSA-N
XLogP8.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one?
The IUPAC name of 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one (CID 175420127) is 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one.
What is the SMILES notation for 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one?
The canonical SMILES for 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one is CC1(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)N(Cc2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one?
The InChIKey is ZJPGWWHQQJIQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F9NO/c1-25(18-26(30,31)27(32,33)28(34,35)29(36,37)38)22(20-13-7-3-8-14-20)23(21-15-9-4-10-16-21)39(24(25)40)17-19-11-5-2-6-12-19/h2-16H,17-18H2,1H3.
What are the key properties of 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one?
1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one has a molecular weight of 571.48 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-3-(2,2,3,3,4,4,5,5,5-nonafluoropentyl)-4,5-diphenylpyrrol-2-one is sourced from PubChem (CID 175420127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).