2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

C26H24ClNO4 — CID 50993966

IUPAC2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C26H24ClNO4/c1-16(2)13-28-14-20-11-21(7-8-22(20)25(28)29)32-15-17-4-3-5-18(10-17)19-6-9-24(27)23(12-19)26(30)31/h3-12,16H,13-15H2,1-2H3,(H,30,31)
InChIKeyYZJZFZOHJRZNPA-UHFFFAOYSA-N
MW449.93 g/mol
LogP5.90
Rot. Bonds7

About 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid

2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 50993966) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID50993966
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESCC(C)CN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O
InChIInChI=1S/C26H24ClNO4/c1-16(2)13-28-14-20-11-21(7-8-22(20)25(28)29)32-15-17-4-3-5-18(10-17)19-6-9-24(27)23(12-19)26(30)31/h3-12,16H,13-15H2,1-2H3,(H,30,31)
InChIKeyYZJZFZOHJRZNPA-UHFFFAOYSA-N
XLogP5.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 50993966) is 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is CC(C)CN1Cc2cc(OCc3cccc(-c4ccc(Cl)c(C(=O)O)c4)c3)ccc2C1=O.
What is the InChIKey of 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is YZJZFZOHJRZNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-16(2)13-28-14-20-11-21(7-8-22(20)25(28)29)32-15-17-4-3-5-18(10-17)19-6-9-24(27)23(12-19)26(30)31/h3-12,16H,13-15H2,1-2H3,(H,30,31).
What are the key properties of 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 449.93 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-[[2-(2-methylpropyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).