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

C24H12Cl5FN2O3 — CID 98122324

IUPAC4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1cc(Cl)ccc1N1C(=O)[C@@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H12Cl5FN2O3/c1-9-7-11(25)5-6-13(9)31-20(10-3-2-4-12(30)8-10)21(24(31)35)32-22(33)14-15(23(32)34)17(27)19(29)18(28)16(14)26/h2-8,20-21H,1H3/t20-,21-/m0/s1
InChIKeyPJBVBEQPKMVHRU-SFTDATJTSA-N
MW572.63 g/mol
LogP7.15
Rot. Bonds3

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

4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 98122324) has the molecular formula C24H12Cl5FN2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
PubChem CID98122324
Molecular FormulaC24H12Cl5FN2O3
Molecular Weight572.63 g/mol
Exact Mass569.93
IUPAC Name4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
SMILESCc1cc(Cl)ccc1N1C(=O)[C@@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H]1c1cccc(F)c1
InChIInChI=1S/C24H12Cl5FN2O3/c1-9-7-11(25)5-6-13(9)31-20(10-3-2-4-12(30)8-10)21(24(31)35)32-22(33)14-15(23(32)34)17(27)19(29)18(28)16(14)26/h2-8,20-21H,1H3/t20-,21-/m0/s1
InChIKeyPJBVBEQPKMVHRU-SFTDATJTSA-N
XLogP7.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 57.15
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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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 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) is 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is Cc1cc(Cl)ccc1N1C(=O)[C@@H](N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)[C@@H]1c1cccc(F)c1.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
The InChIKey is PJBVBEQPKMVHRU-SFTDATJTSA-N. The full InChI is InChI=1S/C24H12Cl5FN2O3/c1-9-7-11(25)5-6-13(9)31-20(10-3-2-4-12(30)8-10)21(24(31)35)32-22(33)14-15(23(32)34)17(27)19(29)18(28)16(14)26/h2-8,20-21H,1H3/t20-,21-/m0/s1.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(2S,3S)-1-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 572.63 g/mol, XLogP of 7.15, 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-(4-chloro-2-methylphenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98122324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).