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

C28H27NO4 — CID 53390519

IUPAC3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C28H27NO4/c1-18-9-10-21(28(31)32)15-26(18)20-6-4-5-19(13-20)17-33-24-11-12-25-22(14-24)16-29(27(25)30)23-7-2-3-8-23/h4-6,9-15,23H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyWXJPZVBSFWJYDQ-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.84
Rot. Bonds6

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

3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid (PubChem CID 53390519) has the molecular formula C28H27NO4 and a molecular weight of 441.53 g/mol. Its IUPAC name is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
PubChem CID53390519
Molecular FormulaC28H27NO4
Molecular Weight441.53 g/mol
Exact Mass441.19
IUPAC Name3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C28H27NO4/c1-18-9-10-21(28(31)32)15-26(18)20-6-4-5-19(13-20)17-33-24-11-12-25-22(14-24)16-29(27(25)30)23-7-2-3-8-23/h4-6,9-15,23H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyWXJPZVBSFWJYDQ-UHFFFAOYSA-N
XLogP5.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid?
The IUPAC name of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid (CID 53390519) is 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.
What is the InChIKey of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid?
The InChIKey is WXJPZVBSFWJYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4/c1-18-9-10-21(28(31)32)15-26(18)20-6-4-5-19(13-20)17-33-24-11-12-25-22(14-24)16-29(27(25)30)23-7-2-3-8-23/h4-6,9-15,23H,2-3,7-8,16-17H2,1H3,(H,31,32).
What are the key properties of 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid?
3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid has a molecular weight of 441.53 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-4-methylbenzoic acid is sourced from PubChem (CID 53390519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).