[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

C20H21Cl2NO6 — CID 166184116

IUPAC[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOC(=O)C(OC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2NO6/c1-28-20(27)17(11-8-12(21)10-13(22)9-11)29-16(24)6-7-23-18(25)14-4-2-3-5-15(14)19(23)26/h8-10,14-15,17H,2-7H2,1H3
InChIKeyOUGKUANATLVYGX-UHFFFAOYSA-N
MW442.30 g/mol
LogP3.32
Rot. Bonds6

About [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate

[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (PubChem CID 166184116) has the molecular formula C20H21Cl2NO6 and a molecular weight of 442.30 g/mol. Its IUPAC name is [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
PubChem CID166184116
Molecular FormulaC20H21Cl2NO6
Molecular Weight442.30 g/mol
Exact Mass441.07
IUPAC Name[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
SMILESCOC(=O)C(OC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H21Cl2NO6/c1-28-20(27)17(11-8-12(21)10-13(22)9-11)29-16(24)6-7-23-18(25)14-4-2-3-5-15(14)19(23)26/h8-10,14-15,17H,2-7H2,1H3
InChIKeyOUGKUANATLVYGX-UHFFFAOYSA-N
XLogP3.32
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2,6-dimethylphenyl) 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8914044
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909812
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7634998
(2,5-dichlorophenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2672160
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909813
(4-chloro-5-methyl-2-propan-2-ylphenyl) 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8863502
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909829
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
[2-(4-chloroanilino)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635506
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 2386377
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635361

Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The IUPAC name of [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate (CID 166184116) is [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate.
What is the SMILES notation for [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The canonical SMILES for [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is COC(=O)C(OC(=O)CCN1C(=O)C2CCCCC2C1=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
The InChIKey is OUGKUANATLVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO6/c1-28-20(27)17(11-8-12(21)10-13(22)9-11)29-16(24)6-7-23-18(25)14-4-2-3-5-15(14)19(23)26/h8-10,14-15,17H,2-7H2,1H3.
What are the key properties of [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate?
[1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate has a molecular weight of 442.30 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dichlorophenyl)-2-methoxy-2-oxoethyl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate is sourced from PubChem (CID 166184116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).