2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione

C24H13ClFNO3 — CID 12878253

IUPAC2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H13ClFNO3/c25-16-12-11-15(20(14-16)22(28)19-9-3-4-10-21(19)26)6-5-13-27-23(29)17-7-1-2-8-18(17)24(27)30/h1-4,7-12,14H,13H2
InChIKeyZCFKAMQTTUUNBY-UHFFFAOYSA-N
MW417.82 g/mol
LogP4.36
Rot. Bonds3

About 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione

2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione (PubChem CID 12878253) has the molecular formula C24H13ClFNO3 and a molecular weight of 417.82 g/mol. Its IUPAC name is 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione
PubChem CID12878253
Molecular FormulaC24H13ClFNO3
Molecular Weight417.82 g/mol
Exact Mass417.06
IUPAC Name2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1F)c1cc(Cl)ccc1C#CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H13ClFNO3/c25-16-12-11-15(20(14-16)22(28)19-9-3-4-10-21(19)26)6-5-13-27-23(29)17-7-1-2-8-18(17)24(27)30/h1-4,7-12,14H,13H2
InChIKeyZCFKAMQTTUUNBY-UHFFFAOYSA-N
XLogP4.36
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.82
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-{4-[(4-chlorophenyl)phenylmethyl]piperazin-1-yl}butyl)isoindolin-1,3-dione
CID 13687192
4-chloro-N-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
CID 1263325
2-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151770
2-[4-[4-[(4-Chlorophenyl)-phenylmethyl]-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 44436720
2-[2-[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]isoindole-1,3-dione
CID 90655822
2-[5-[(3-Chlorophenyl)methyl-methylamino]pentyl]isoindole-1,3-dione;hydrochloride
CID 118729300
2-[6-[(3-Chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
2-[7-[(3-Chlorophenyl)methyl-methylamino]heptyl]isoindole-1,3-dione;hydrochloride
CID 118729304
2-[8-[(3-Chlorophenyl)methyl-methylamino]octyl]isoindole-1,3-dione;hydrochloride
CID 118729306
2-[5-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]pentyl]isoindole-1,3-dione
CID 127029188
2-[6-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]hexyl]isoindole-1,3-dione
CID 127029189
2-[7-[4-[(4-Chlorophenyl)methyl]piperazin-1-yl]heptyl]isoindole-1,3-dione
CID 127029190

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione (CID 12878253) is 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione is O=C(c1ccccc1F)c1cc(Cl)ccc1C#CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione?
The InChIKey is ZCFKAMQTTUUNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13ClFNO3/c25-16-12-11-15(20(14-16)22(28)19-9-3-4-10-21(19)26)6-5-13-27-23(29)17-7-1-2-8-18(17)24(27)30/h1-4,7-12,14H,13H2.
What are the key properties of 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione?
2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione has a molecular weight of 417.82 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-chloro-2-(2-fluorobenzoyl)phenyl]prop-2-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 12878253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).