2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid

C17H14ClNO3 — CID 90962620

IUPAC2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1
InChIInChI=1S/C17H14ClNO3/c1-10(17(21)22)11-3-6-14(7-4-11)19-9-12-2-5-13(18)8-15(12)16(19)20/h2-10,20H,1H3,(H,21,22)
InChIKeyCJRIGXMWYSBOES-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.18
Rot. Bonds3

About 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid

2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid (PubChem CID 90962620) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid
PubChem CID90962620
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1
InChIInChI=1S/C17H14ClNO3/c1-10(17(21)22)11-3-6-14(7-4-11)19-9-12-2-5-13(18)8-15(12)16(19)20/h2-10,20H,1H3,(H,21,22)
InChIKeyCJRIGXMWYSBOES-UHFFFAOYSA-N
XLogP4.18
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid?
The IUPAC name of 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid (CID 90962620) is 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid.
What is the SMILES notation for 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid?
The canonical SMILES for 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid is CC(C(=O)O)c1ccc(-n2cc3ccc(Cl)cc3c2O)cc1.
What is the InChIKey of 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid?
The InChIKey is CJRIGXMWYSBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-10(17(21)22)11-3-6-14(7-4-11)19-9-12-2-5-13(18)8-15(12)16(19)20/h2-10,20H,1H3,(H,21,22).
What are the key properties of 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid?
2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid has a molecular weight of 315.76 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloro-1-hydroxyisoindol-2-yl)phenyl]propanoic acid is sourced from PubChem (CID 90962620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).