(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid

C29H19Cl2FN2O5 — CID 135281580

IUPAC(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(=O)c3ccccn3)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C29H19Cl2FN2O5/c30-19-8-4-16(5-9-19)24(15-25(35)36)34-28(38)21-13-17(27(37)23-3-1-2-12-33-23)14-22(32)26(21)29(34,39)18-6-10-20(31)11-7-18/h1-14,24,39H,15H2,(H,35,36)/t24-,29?/m0/s1
InChIKeyZXBCLVNKJPVKCB-CTLOQAHHSA-N
MW565.38 g/mol
LogP5.62
Rot. Bonds7

About (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid

(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid (PubChem CID 135281580) has the molecular formula C29H19Cl2FN2O5 and a molecular weight of 565.38 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid
PubChem CID135281580
Molecular FormulaC29H19Cl2FN2O5
Molecular Weight565.38 g/mol
Exact Mass564.07
IUPAC Name(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(=O)c3ccccn3)cc(F)c2C1(O)c1ccc(Cl)cc1
InChIInChI=1S/C29H19Cl2FN2O5/c30-19-8-4-16(5-9-19)24(15-25(35)36)34-28(38)21-13-17(27(37)23-3-1-2-12-33-23)14-22(32)26(21)29(34,39)18-6-10-20(31)11-7-18/h1-14,24,39H,15H2,(H,35,36)/t24-,29?/m0/s1
InChIKeyZXBCLVNKJPVKCB-CTLOQAHHSA-N
XLogP5.62
TPSA107.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.38
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid (CID 135281580) is (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid is O=C(O)C[C@@H](c1ccc(Cl)cc1)N1C(=O)c2cc(C(=O)c3ccccn3)cc(F)c2C1(O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid?
The InChIKey is ZXBCLVNKJPVKCB-CTLOQAHHSA-N. The full InChI is InChI=1S/C29H19Cl2FN2O5/c30-19-8-4-16(5-9-19)24(15-25(35)36)34-28(38)21-13-17(27(37)23-3-1-2-12-33-23)14-22(32)26(21)29(34,39)18-6-10-20(31)11-7-18/h1-14,24,39H,15H2,(H,35,36)/t24-,29?/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid?
(3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid has a molecular weight of 565.38 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-[1-(4-chlorophenyl)-7-fluoro-1-hydroxy-3-oxo-5-(pyridine-2-carbonyl)isoindol-2-yl]propanoic acid is sourced from PubChem (CID 135281580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).