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

C28H26ClNO4 — CID 50994049

IUPAC2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h4-6,9-15,22H,1-3,7-8,16-17H2,(H,32,33)
InChIKeyIBQPSJPBASPNCR-UHFFFAOYSA-N
MW475.97 g/mol
LogP6.57
Rot. Bonds6

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

2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 50994049) has the molecular formula C28H26ClNO4 and a molecular weight of 475.97 g/mol. Its IUPAC name is 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID50994049
Molecular FormulaC28H26ClNO4
Molecular Weight475.97 g/mol
Exact Mass475.16
IUPAC Name2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C28H26ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h4-6,9-15,22H,1-3,7-8,16-17H2,(H,32,33)
InChIKeyIBQPSJPBASPNCR-UHFFFAOYSA-N
XLogP6.57
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.97
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 50994049) is 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(COc3ccc4c(c3)CN(C3CCCCC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is IBQPSJPBASPNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO4/c29-26-12-9-20(15-25(26)28(32)33)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-30(27(24)31)22-7-2-1-3-8-22/h4-6,9-15,22H,1-3,7-8,16-17H2,(H,32,33).
What are the key properties of 2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
2-chloro-5-[3-[(2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 475.97 g/mol, XLogP of 6.57, 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-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 50994049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).