3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid

C24H17BrCl2FNO4 — CID 135347306

IUPAC3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17BrCl2FNO4/c1-12(23(31)32)21(13-2-6-16(26)7-3-13)29-22(30)18-10-15(25)11-19(28)20(18)24(29,33)14-4-8-17(27)9-5-14/h2-12,21,33H,1H3,(H,31,32)
InChIKeyDUXOVWMVDLQITR-UHFFFAOYSA-N
MW553.21 g/mol
LogP6.01
Rot. Bonds5

About 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid

3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid (PubChem CID 135347306) has the molecular formula C24H17BrCl2FNO4 and a molecular weight of 553.21 g/mol. Its IUPAC name is 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid
PubChem CID135347306
Molecular FormulaC24H17BrCl2FNO4
Molecular Weight553.21 g/mol
Exact Mass550.97
IUPAC Name3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid
SMILESCC(C(=O)O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C24H17BrCl2FNO4/c1-12(23(31)32)21(13-2-6-16(26)7-3-13)29-22(30)18-10-15(25)11-19(28)20(18)24(29,33)14-4-8-17(27)9-5-14/h2-12,21,33H,1H3,(H,31,32)
InChIKeyDUXOVWMVDLQITR-UHFFFAOYSA-N
XLogP6.01
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.21
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1R)-5-bromo-1-(4-chlorophenyl)-7-fluoro-1-[(3-fluorooxetan-3-yl)methoxy]-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)propanoic acid
CID 135281714
2-trimethylsilylethyl (2S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 156666601
(2S,3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-methoxy-5-[1-(oxan-4-yl)ethenyl]-3-oxoisoindol-2-yl]-2-methylpropanoic acid
CID 142440951
2-(trimethyl-λ4-sulfanyl)ethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 170152204
6-bromo-2-[(4-chloro-2-methylsulfonylphenyl)methyl]-3-(4-chlorophenyl)-4-fluoro-3-hydroxyisoindol-1-one
CID 135281646
6-[[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]methyl]pyridine-3-carbonitrile
CID 135282313
6-bromo-3-(4-chlorophenyl)-2-[1-(4-chlorophenyl)propyl]-4-fluoro-3-methoxyisoindol-1-one;2-iodosulfanylethyl formate
CID 142440937
3-(4-chlorophenyl)-2-[(1S)-1-(4-chlorophenyl)ethyl]-3-hydroxyisoindol-1-one
CID 58433814
(2S)-3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-2-[(5-methyl-2-pyridinyl)methyl]-3-oxoisoindol-1-yl]oxy-2-methylpropanoic acid
CID 145283020
(2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoic acid;2-trimethylsilylethyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 158652618
prop-2-enyl (2S,3S)-3-(4-chlorophenyl)-3-[(1R)-1-(4-chlorophenyl)-7-fluoro-5-[(1S)-1-hydroxy-1-(oxan-4-yl)propyl]-1-methoxy-3-oxoisoindol-2-yl]-2-methylpropanoate
CID 135281751
6-bromo-4-chloro-3-(4-chlorophenyl)-3-hydroxy-2-[(5-methyl-2-pyridinyl)methyl]isoindol-1-one
CID 145283241

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The IUPAC name of 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid (CID 135347306) is 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid is CC(C(=O)O)C(c1ccc(Cl)cc1)N1C(=O)c2cc(Br)cc(F)c2C1(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid?
The InChIKey is DUXOVWMVDLQITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrCl2FNO4/c1-12(23(31)32)21(13-2-6-16(26)7-3-13)29-22(30)18-10-15(25)11-19(28)20(18)24(29,33)14-4-8-17(27)9-5-14/h2-12,21,33H,1H3,(H,31,32).
What are the key properties of 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid?
3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid has a molecular weight of 553.21 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxoisoindol-2-yl]-3-(4-chlorophenyl)-2-methylpropanoic acid is sourced from PubChem (CID 135347306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).