3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid

C22H21NO5 — CID 5301231

IUPAC3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(OC2CCCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,24,25)
InChIKeyDVLCDOBNADJOKY-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.82
Rot. Bonds6

About 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid

3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid (PubChem CID 5301231) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
PubChem CID5301231
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
SMILESO=C(O)CC(c1ccc(OC2CCCC2)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,24,25)
InChIKeyDVLCDOBNADJOKY-UHFFFAOYSA-N
XLogP3.82
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

Cdc-801
CID 9844338
N-(4-methoxybenzyl)phthalimide
CID 519849
2-(2-(1,3-Dioxo-1,3-Dihydro-2h-Isoindol-2-Yl)Ethyl)-4-(4'-Ethoxy-1,1'-Biphenyl-4-Yl)-4-Oxobutanoic Acid
CID 448384
3-(4-methoxyphenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoic acid
CID 2766023
2-[3-(2-allylphenoxy)-2-hydroxypropyl]-1H-isoindole-1,3(2H)-dione
CID 2916180
2-(4-Methoxybenzyl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 748433
3-methoxy-2-(4-methoxybenzyl)-2,3-dihydro-1H-isoindol-1-one
CID 3653878
2-[3-Hydroxy-1-(4-methoxyphenyl)propyl]-1-isoindolinone
CID 3775723
2-(3-Phenoxypropyl)isoindoline-1,3-dione
CID 249759
[5-(4-methylphenoxy)-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl]acetic acid
CID 753410
2-[2-(4-Methylphenoxy)ethyl]isoindole-1,3-dione
CID 972604
3-(3-Cyclopentyloxy-4-methoxyphenyl)-3-phthalimidopropanoic acid
CID 9801613

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The IUPAC name of 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid (CID 5301231) is 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The canonical SMILES for 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid is O=C(O)CC(c1ccc(OC2CCCC2)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
The InChIKey is DVLCDOBNADJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c24-20(25)13-19(23-21(26)17-7-3-4-8-18(17)22(23)27)14-9-11-16(12-10-14)28-15-5-1-2-6-15/h3-4,7-12,15,19H,1-2,5-6,13H2,(H,24,25).
What are the key properties of 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid?
3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyloxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid is sourced from PubChem (CID 5301231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).