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

C29H29NO6 — CID 53390432

IUPAC4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C29H29NO6/c1-34-25-14-20(29(32)33)15-26(35-2)27(25)19-7-5-6-18(12-19)17-36-23-10-11-24-21(13-23)16-30(28(24)31)22-8-3-4-9-22/h5-7,10-15,22H,3-4,8-9,16-17H2,1-2H3,(H,32,33)
InChIKeyOIEJBPSIAOJISX-UHFFFAOYSA-N
MW487.55 g/mol
LogP5.55
Rot. Bonds8

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

4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid (PubChem CID 53390432) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
PubChem CID53390432
Molecular FormulaC29H29NO6
Molecular Weight487.55 g/mol
Exact Mass487.20
IUPAC Name4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC)c1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1
InChIInChI=1S/C29H29NO6/c1-34-25-14-20(29(32)33)15-26(35-2)27(25)19-7-5-6-18(12-19)17-36-23-10-11-24-21(13-23)16-30(28(24)31)22-8-3-4-9-22/h5-7,10-15,22H,3-4,8-9,16-17H2,1-2H3,(H,32,33)
InChIKeyOIEJBPSIAOJISX-UHFFFAOYSA-N
XLogP5.55
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid?
The IUPAC name of 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid (CID 53390432) is 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid.
What is the SMILES notation for 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid?
The canonical SMILES for 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(OC)c1-c1cccc(COc2ccc3c(c2)CN(C2CCCC2)C3=O)c1.
What is the InChIKey of 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid?
The InChIKey is OIEJBPSIAOJISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO6/c1-34-25-14-20(29(32)33)15-26(35-2)27(25)19-7-5-6-18(12-19)17-36-23-10-11-24-21(13-23)16-30(28(24)31)22-8-3-4-9-22/h5-7,10-15,22H,3-4,8-9,16-17H2,1-2H3,(H,32,33).
What are the key properties of 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid?
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid has a molecular weight of 487.55 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid is sourced from PubChem (CID 53390432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).