4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C23H9Cl6FN2O3 — CID 98122332

IUPAC4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H9Cl6FN2O3/c24-11-5-4-10(7-12(11)25)31-19(8-2-1-3-9(30)6-8)20(23(31)35)32-21(33)13-14(22(32)34)16(27)18(29)17(28)15(13)26/h1-7,19-20H/t19-,20-/m0/s1
InChIKeyBCNITSJOQAHEJF-PMACEKPBSA-N
MW593.05 g/mol
LogP7.50
Rot. Bonds3

About 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 98122332) has the molecular formula C23H9Cl6FN2O3 and a molecular weight of 593.05 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID98122332
Molecular FormulaC23H9Cl6FN2O3
Molecular Weight593.05 g/mol
Exact Mass589.87
IUPAC Name4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C23H9Cl6FN2O3/c24-11-5-4-10(7-12(11)25)31-19(8-2-1-3-9(30)6-8)20(23(31)35)32-21(33)13-14(22(32)34)16(27)18(29)17(28)15(13)26/h1-7,19-20H/t19-,20-/m0/s1
InChIKeyBCNITSJOQAHEJF-PMACEKPBSA-N
XLogP7.50
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,3S)-1-(4-bromophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 92907583
4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122324
4,5,6,7-tetrachloro-2-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122127
2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 92907598
4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
CID 99668771
4,5,6,7-tetrachloro-2-[(2R,3R)-2-(4-fluorophenyl)-1-(4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98121776
4,5,6,7-tetrachloro-2-[(2R,3S)-1-(5-fluoro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122266
2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 6617949
4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122337
4,5,6,7-tetrachloro-2-[(2S,3R)-1-(4-chloro-2-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122259
4,5,6,7-tetrachloro-2-[(2S,3R)-2-(4-ethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 92907524
4,5,6,7-tetrachloro-2-[1-(3-fluoro-4-methylphenyl)-2-oxo-4-thiophen-2-ylazetidin-3-yl]isoindole-1,3-dione
CID 6617880

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 98122332) is 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H]1C(=O)N(c2ccc(Cl)c(Cl)c2)[C@H]1c1cccc(F)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is BCNITSJOQAHEJF-PMACEKPBSA-N. The full InChI is InChI=1S/C23H9Cl6FN2O3/c24-11-5-4-10(7-12(11)25)31-19(8-2-1-3-9(30)6-8)20(23(31)35)32-21(33)13-14(22(32)34)16(27)18(29)17(28)15(13)26/h1-7,19-20H/t19-,20-/m0/s1.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 593.05 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98122332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).