5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione

C36H18F2N2O6 — CID 102076477

IUPAC5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)c5ccc(F)cc5)cc4C3=O)cc1)C2=O
InChIInChI=1S/C36H18F2N2O6/c37-23-7-1-19(2-8-23)31(41)21-5-15-27-29(17-21)35(45)39(33(27)43)25-11-13-26(14-12-25)40-34(44)28-16-6-22(18-30(28)36(40)46)32(42)20-3-9-24(38)10-4-20/h1-18H
InChIKeyNPMPSFDPVXIHMP-UHFFFAOYSA-N
MW612.54 g/mol
LogP6.03
Rot. Bonds6

About 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione

5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione (PubChem CID 102076477) has the molecular formula C36H18F2N2O6 and a molecular weight of 612.54 g/mol. Its IUPAC name is 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
PubChem CID102076477
Molecular FormulaC36H18F2N2O6
Molecular Weight612.54 g/mol
Exact Mass612.11
IUPAC Name5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
SMILESO=C(c1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)c5ccc(F)cc5)cc4C3=O)cc1)C2=O
InChIInChI=1S/C36H18F2N2O6/c37-23-7-1-19(2-8-23)31(41)21-5-15-27-29(17-21)35(45)39(33(27)43)25-11-13-26(14-12-25)40-34(44)28-16-6-22(18-30(28)36(40)46)32(42)20-3-9-24(38)10-4-20/h1-18H
InChIKeyNPMPSFDPVXIHMP-UHFFFAOYSA-N
XLogP6.03
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.54
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876
N-cyclopentyl-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9213923
5-[5-[2-(3,5-dicarboxyphenyl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]benzene-1,3-dicarboxylic acid
CID 2832508
2-(4-carbonochloridoylphenyl)-1,3-dioxoisoindole-5-carbonyl chloride
CID 3557802
5-amino-2-(4-fluorophenyl)isoindole-1,3-dione
CID 28773111
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-methylisoindole-1,3-dione;5-(1,3-dioxo-2-phenylisoindole-5-carbonyl)-2-phenylisoindole-1,3-dione;ethane;methylsulfonylmethane
CID 158942524
2-[4-(4-amino-N-methylanilino)phenyl]-5-[2-[4-(4-amino-N-methylanilino)phenyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 170376519
2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 759366
2-(4-fluorophenyl)-N-[2-(2-fluorophenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 8643091
N-(2-ethylphenyl)-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 1329424

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione (CID 102076477) is 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione is O=C(c1ccc(F)cc1)c1ccc2c(c1)C(=O)N(c1ccc(N3C(=O)c4ccc(C(=O)c5ccc(F)cc5)cc4C3=O)cc1)C2=O.
What is the InChIKey of 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?
The InChIKey is NPMPSFDPVXIHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18F2N2O6/c37-23-7-1-19(2-8-23)31(41)21-5-15-27-29(17-21)35(45)39(33(27)43)25-11-13-26(14-12-25)40-34(44)28-16-6-22(18-30(28)36(40)46)32(42)20-3-9-24(38)10-4-20/h1-18H.
What are the key properties of 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione?
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione has a molecular weight of 612.54 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 102076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).