2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide

C21H19ClN2O5 — CID 17362533

IUPAC2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
SMILESO=C(CCl)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C21H19ClN2O5/c22-11-19(25)23-13-3-5-14(6-4-13)29-15-7-8-17-18(10-15)21(27)24(20(17)26)12-16-2-1-9-28-16/h3-8,10,16H,1-2,9,11-12H2,(H,23,25)
InChIKeyWPEAUOVKGICCEE-UHFFFAOYSA-N
MW414.85 g/mol
LogP3.43
Rot. Bonds6

About 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide

2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (PubChem CID 17362533) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
PubChem CID17362533
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Name2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
SMILESO=C(CCl)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C21H19ClN2O5/c22-11-19(25)23-13-3-5-14(6-4-13)29-15-7-8-17-18(10-15)21(27)24(20(17)26)12-16-2-1-9-28-16/h3-8,10,16H,1-2,9,11-12H2,(H,23,25)
InChIKeyWPEAUOVKGICCEE-UHFFFAOYSA-N
XLogP3.43
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]oxyphenyl]-2,2,2-trifluoroacetamide
CID 40975457
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(4-methoxyphenoxy)acetamide
CID 17362493
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
2-(4-chloro-2-methylphenoxy)-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17362492
N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362050
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-iodobenzamide
CID 17362402
3-chloro-N-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]propanamide
CID 40869687
2-(4-chlorophenyl)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide
CID 17361940
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-methoxybenzamide
CID 17362416
5-(4-aminophenoxy)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 2924807
3-(1,3-dioxoisoindol-2-yl)-N-[3-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]propanamide
CID 17362062
N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17362546

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide (CID 17362533) is 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is O=C(CCl)Nc1ccc(Oc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?
The InChIKey is WPEAUOVKGICCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c22-11-19(25)23-13-3-5-14(6-4-13)29-15-7-8-17-18(10-15)21(27)24(20(17)26)12-16-2-1-9-28-16/h3-8,10,16H,1-2,9,11-12H2,(H,23,25).
What are the key properties of 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide?
2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide has a molecular weight of 414.85 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]oxyphenyl]acetamide is sourced from PubChem (CID 17362533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).