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

C25H14BrCl5N2O4 — CID 6617949

IUPAC2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCOc1ccc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C25H14BrCl5N2O4/c1-9-3-5-11(8-13(9)27)32-21(10-4-6-14(37-2)12(26)7-10)22(25(32)36)33-23(34)15-16(24(33)35)18(29)20(31)19(30)17(15)28/h3-8,21-22H,1-2H3
InChIKeyXUXCVWWDPWMIQI-UHFFFAOYSA-N
MW663.57 g/mol
LogP7.79
Rot. Bonds4

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

2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 6617949) has the molecular formula C25H14BrCl5N2O4 and a molecular weight of 663.57 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID6617949
Molecular FormulaC25H14BrCl5N2O4
Molecular Weight663.57 g/mol
Exact Mass659.86
IUPAC Name2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESCOc1ccc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br
InChIInChI=1S/C25H14BrCl5N2O4/c1-9-3-5-11(8-13(9)27)32-21(10-4-6-14(37-2)12(26)7-10)22(25(32)36)33-23(34)15-16(24(33)35)18(29)20(31)19(30)17(15)28/h3-8,21-22H,1-2H3
InChIKeyXUXCVWWDPWMIQI-UHFFFAOYSA-N
XLogP7.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.57
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
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-[(2R,3R)-1-(3-chloro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122127
4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 99666705
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-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 6617906
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-[(2S,3S)-1-(3,4-dichlorophenyl)-2-(3-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 98122332
2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 98122341
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-[1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
CID 46497705
4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
CID 99658812

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 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) is 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is COc1ccc(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(Cl)c2)cc1Br.
What is the InChIKey of 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is XUXCVWWDPWMIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14BrCl5N2O4/c1-9-3-5-11(8-13(9)27)32-21(10-4-6-14(37-2)12(26)7-10)22(25(32)36)33-23(34)15-16(24(33)35)18(29)20(31)19(30)17(15)28/h3-8,21-22H,1-2H3.
What are the key properties of 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 663.57 g/mol, XLogP of 7.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-methoxyphenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 6617949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).