3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one

C23H11ClF5NO — CID 176619917

IUPAC3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(C#Cc3cc(F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C23H11ClF5NO/c24-19-7-6-15(25)11-18(19)21-20-13(2-1-3-17(20)22(31)30-21)5-4-12-8-14(23(27,28)29)10-16(26)9-12/h1-3,6-11,21H,(H,30,31)
InChIKeyMMYKTIAEAKGVDU-UHFFFAOYSA-N
MW447.79 g/mol
LogP5.87
Rot. Bonds1

About 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one

3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one (PubChem CID 176619917) has the molecular formula C23H11ClF5NO and a molecular weight of 447.79 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one
PubChem CID176619917
Molecular FormulaC23H11ClF5NO
Molecular Weight447.79 g/mol
Exact Mass447.04
IUPAC Name3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(C#Cc3cc(F)cc(C(F)(F)F)c3)cccc21
InChIInChI=1S/C23H11ClF5NO/c24-19-7-6-15(25)11-18(19)21-20-13(2-1-3-17(20)22(31)30-21)5-4-12-8-14(23(27,28)29)10-16(26)9-12/h1-3,6-11,21H,(H,30,31)
InChIKeyMMYKTIAEAKGVDU-UHFFFAOYSA-N
XLogP5.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.79
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-3-oxoisoindoline
CID 5073852
2''-Chloro-biphenyl-2-carboxylic acid (3,5-bis-trifluoromethyl-benzyl)-methyl-amide
CID 44408736
N-[5,5-bis(4-fluorophenyl)pentyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 162659636
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-ethyl-3-oxo-1H-isoindole-1-carboxamide
CID 24944533
N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-3-oxo-1H-isoindole-1-carboxamide
CID 25029944
2-[(2-chloro-4-fluorophenyl)methyl]-3-oxo-N-(2-phenylethyl)-1H-isoindole-1-carboxamide
CID 22429163
US12581252, Example I-500
CID 166821631
US12581252, Example I-641
CID 166821786
US12581252, Example I-2106
CID 166821986
US12581252, Example I-372
CID 166821991
US12581252, Example I-1353
CID 166822633
US20250090540, Example I-801
CID 167512570

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one (CID 176619917) is 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one is O=C1NC(c2cc(F)ccc2Cl)c2c(C#Cc3cc(F)cc(C(F)(F)F)c3)cccc21.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one?
The InChIKey is MMYKTIAEAKGVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H11ClF5NO/c24-19-7-6-15(25)11-18(19)21-20-13(2-1-3-17(20)22(31)30-21)5-4-12-8-14(23(27,28)29)10-16(26)9-12/h1-3,6-11,21H,(H,30,31).
What are the key properties of 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one?
3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one has a molecular weight of 447.79 g/mol, XLogP of 5.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-4-[2-[3-fluoro-5-(trifluoromethyl)phenyl]ethynyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 176619917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).