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

C28H27NO5 — CID 53390521

IUPAC5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)cc1C(=O)O
InChIInChI=1S/C28H27NO5/c1-33-26-12-9-20(15-25(26)28(31)32)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyREJFICNMUKYPKE-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.54
Rot. Bonds7

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

5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid (PubChem CID 53390521) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid
PubChem CID53390521
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid
SMILESCOc1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)cc1C(=O)O
InChIInChI=1S/C28H27NO5/c1-33-26-12-9-20(15-25(26)28(31)32)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32)
InChIKeyREJFICNMUKYPKE-UHFFFAOYSA-N
XLogP5.54
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid (CID 53390521) is 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid is COc1ccc(-c2cccc(COc3ccc4c(c3)CN(C3CCCC3)C4=O)c2)cc1C(=O)O.
What is the InChIKey of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid?
The InChIKey is REJFICNMUKYPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-33-26-12-9-20(15-25(26)28(31)32)19-6-4-5-18(13-19)17-34-23-10-11-24-21(14-23)16-29(27(24)30)22-7-2-3-8-22/h4-6,9-15,22H,2-3,7-8,16-17H2,1H3,(H,31,32).
What are the key properties of 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid?
5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid has a molecular weight of 457.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 53390521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).