2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H25NO5 — CID 55324174

IUPAC2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCc1ccccc1OCCOC(=O)C(C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25NO5/c1-13-7-3-6-10-17(13)25-11-12-26-20(24)14(2)21-18(22)15-8-4-5-9-16(15)19(21)23/h3,6-7,10,14-16H,4-5,8-9,11-12H2,1-2H3
InChIKeyXMPOKSPIVBCOSI-UHFFFAOYSA-N
MW359.42 g/mol
LogP2.48
Rot. Bonds6

About 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 55324174) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID55324174
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCc1ccccc1OCCOC(=O)C(C)N1C(=O)C2CCCCC2C1=O
InChIInChI=1S/C20H25NO5/c1-13-7-3-6-10-17(13)25-11-12-26-20(24)14(2)21-18(22)15-8-4-5-9-16(15)19(21)23/h3,6-7,10,14-16H,4-5,8-9,11-12H2,1-2H3
InChIKeyXMPOKSPIVBCOSI-UHFFFAOYSA-N
XLogP2.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-ethoxyphenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324305
[2-(2-methoxyphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846952
2-(2-methylphenoxy)ethyl 2-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 46816513
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98493429
2-(1,3-benzothiazol-2-yl)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78822432
naphthalen-1-ylmethyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8846939
(2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(2-ethoxyphenyl)propanamide
CID 87040089
(4-bromophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324052
[2-oxo-2-[(2-phenylacetyl)amino]ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55323948
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847272
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847577
[1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55928270

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 55324174) is 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is Cc1ccccc1OCCOC(=O)C(C)N1C(=O)C2CCCCC2C1=O.
What is the InChIKey of 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is XMPOKSPIVBCOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-13-7-3-6-10-17(13)25-11-12-26-20(24)14(2)21-18(22)15-8-4-5-9-16(15)19(21)23/h3,6-7,10,14-16H,4-5,8-9,11-12H2,1-2H3.
What are the key properties of 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 359.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenoxy)ethyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 55324174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).