tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate

C21H22ClNO3 — CID 90759658

IUPACtert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1
InChIInChI=1S/C21H22ClNO3/c1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24/h5-13,24H,1-4H3
InChIKeyRTGLUPMHISRGEN-UHFFFAOYSA-N
MW371.86 g/mol
LogP5.43
Rot. Bonds3

About tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate

tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate (PubChem CID 90759658) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate
PubChem CID90759658
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Nametert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate
SMILESCC(C(=O)OC(C)(C)C)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1
InChIInChI=1S/C21H22ClNO3/c1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24/h5-13,24H,1-4H3
InChIKeyRTGLUPMHISRGEN-UHFFFAOYSA-N
XLogP5.43
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.86
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate?
The IUPAC name of tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate (CID 90759658) is tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate?
The canonical SMILES for tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate is CC(C(=O)OC(C)(C)C)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1.
What is the InChIKey of tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate?
The InChIKey is RTGLUPMHISRGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO3/c1-13(20(25)26-21(2,3)4)14-6-9-17(10-7-14)23-12-15-5-8-16(22)11-18(15)19(23)24/h5-13,24H,1-4H3.
What are the key properties of tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate?
tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate has a molecular weight of 371.86 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 90759658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).