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

C26H22ClNO4 — CID 50993964

IUPAC2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC3CC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO4/c27-24-9-6-19(12-23(24)26(30)31)18-3-1-2-17(10-18)15-32-21-7-8-22-20(11-21)14-28(25(22)29)13-16-4-5-16/h1-3,6-12,16H,4-5,13-15H2,(H,30,31)
InChIKeyKVJSUTHOTPIBKD-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.65
Rot. Bonds7

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

2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (PubChem CID 50993964) has the molecular formula C26H22ClNO4 and a molecular weight of 447.92 g/mol. Its IUPAC name is 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
PubChem CID50993964
Molecular FormulaC26H22ClNO4
Molecular Weight447.92 g/mol
Exact Mass447.12
IUPAC Name2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC3CC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO4/c27-24-9-6-19(12-23(24)26(30)31)18-3-1-2-17(10-18)15-32-21-7-8-22-20(11-21)14-28(25(22)29)13-16-4-5-16/h1-3,6-12,16H,4-5,13-15H2,(H,30,31)
InChIKeyKVJSUTHOTPIBKD-UHFFFAOYSA-N
XLogP5.65
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.65
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-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid (CID 50993964) is 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(CC3CC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
The InChIKey is KVJSUTHOTPIBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO4/c27-24-9-6-19(12-23(24)26(30)31)18-3-1-2-17(10-18)15-32-21-7-8-22-20(11-21)14-28(25(22)29)13-16-4-5-16/h1-3,6-12,16H,4-5,13-15H2,(H,30,31).
What are the key properties of 2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[[2-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid has a molecular weight of 447.92 g/mol, XLogP of 5.65, 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-(cyclopropylmethyl)-1-oxo-3H-isoindol-5-yl]oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50993964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).