2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione

C24H12BrCl5N2O3 — CID 92907598

IUPAC2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C24H12BrCl5N2O3/c1-9-5-6-12(8-13(9)26)31-20(10-3-2-4-11(25)7-10)21(24(31)35)32-22(33)14-15(23(32)34)17(28)19(30)18(29)16(14)27/h2-8,20-21H,1H3/t20-,21-/m0/s1
InChIKeyOFCLAKDNFAJCDX-SFTDATJTSA-N
MW633.54 g/mol
LogP7.78
Rot. Bonds3

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

2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 92907598) has the molecular formula C24H12BrCl5N2O3 and a molecular weight of 633.54 g/mol. Its IUPAC name is 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID92907598
Molecular FormulaC24H12BrCl5N2O3
Molecular Weight633.54 g/mol
Exact Mass629.85
IUPAC Name2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl
InChIInChI=1S/C24H12BrCl5N2O3/c1-9-5-6-12(8-13(9)26)31-20(10-3-2-4-11(25)7-10)21(24(31)35)32-22(33)14-15(23(32)34)17(28)19(30)18(29)16(14)27/h2-8,20-21H,1H3/t20-,21-/m0/s1
InChIKeyOFCLAKDNFAJCDX-SFTDATJTSA-N
XLogP7.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.54
LogP ≤ 57.78
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 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 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) is 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)[C@@H]2c2cccc(Br)c2)cc1Cl.
What is the InChIKey of 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is OFCLAKDNFAJCDX-SFTDATJTSA-N. The full InChI is InChI=1S/C24H12BrCl5N2O3/c1-9-5-6-12(8-13(9)26)31-20(10-3-2-4-11(25)7-10)21(24(31)35)32-22(33)14-15(23(32)34)17(28)19(30)18(29)16(14)27/h2-8,20-21H,1H3/t20-,21-/m0/s1.
What are the key properties of 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 633.54 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 92907598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).