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

C26H22ClNO4 — CID 50993965

IUPAC2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO4/c27-24-10-7-18(13-23(24)26(30)31)17-4-1-3-16(11-17)15-32-21-8-9-22-19(12-21)14-28(25(22)29)20-5-2-6-20/h1,3-4,7-13,20H,2,5-6,14-15H2,(H,30,31)
InChIKeyJLNCSHRPBPSZBX-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.79
Rot. Bonds6

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

2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50993965) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50993965
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO4/c27-24-10-7-18(13-23(24)26(30)31)17-4-1-3-16(11-17)15-32-21-8-9-22-19(12-21)14-28(25(22)29)20-5-2-6-20/h1,3-4,7-13,20H,2,5-6,14-15H2,(H,30,31)
InChIKeyJLNCSHRPBPSZBX-UHFFFAOYSA-N
XLogP5.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.79
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-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 50993965) is 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is JLNCSHRPBPSZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c27-24-10-7-18(13-23(24)26(30)31)17-4-1-3-16(11-17)15-32-21-8-9-22-19(12-21)14-28(25(22)29)20-5-2-6-20/h1,3-4,7-13,20H,2,5-6,14-15H2,(H,30,31).
What are the key properties of 2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 447.92 g/mol, XLogP of 5.79, 6 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-cyclobutyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).