3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

C27H24ClNO4 — CID 53390518

IUPAC3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c(Cl)c1
InChIInChI=1S/C27H24ClNO4/c28-25-14-19(27(31)32)8-10-23(25)18-5-3-4-17(12-18)16-33-22-9-11-24-20(13-22)15-29(26(24)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyPVRNAOFIVADFMO-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.18
Rot. Bonds6

About 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid

3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (PubChem CID 53390518) has the molecular formula C27H24ClNO4 and a molecular weight of 461.95 g/mol. Its IUPAC name is 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
PubChem CID53390518
Molecular FormulaC27H24ClNO4
Molecular Weight461.95 g/mol
Exact Mass461.14
IUPAC Name3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c(Cl)c1
InChIInChI=1S/C27H24ClNO4/c28-25-14-19(27(31)32)8-10-23(25)18-5-3-4-17(12-18)16-33-22-9-11-24-20(13-22)15-29(26(24)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32)
InChIKeyPVRNAOFIVADFMO-UHFFFAOYSA-N
XLogP6.18
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The IUPAC name of 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid (CID 53390518) is 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is O=C(O)c1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
The InChIKey is PVRNAOFIVADFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClNO4/c28-25-14-19(27(31)32)8-10-23(25)18-5-3-4-17(12-18)16-33-22-9-11-24-20(13-22)15-29(26(24)30)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15-16H2,(H,31,32).
What are the key properties of 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid?
3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid has a molecular weight of 461.95 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]benzoic acid is sourced from PubChem (CID 53390518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).