dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate

C23H21NO8 — CID 134955180

IUPACdimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)c1cccc(OC)c1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21NO8/c1-30-14-8-6-7-13(11-14)18(25)12-17(22(28)31-2)19(23(29)32-3)24-20(26)15-9-4-5-10-16(15)21(24)27/h4-11,17,19H,12H2,1-3H3/t17-,19-/m1/s1
InChIKeyYLZWGNGTZFREIH-IEBWSBKVSA-N
MW439.42 g/mol
LogP1.89
Rot. Bonds8

About dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate

dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate (PubChem CID 134955180) has the molecular formula C23H21NO8 and a molecular weight of 439.42 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate
PubChem CID134955180
Molecular FormulaC23H21NO8
Molecular Weight439.42 g/mol
Exact Mass439.13
IUPAC Namedimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)c1cccc(OC)c1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H21NO8/c1-30-14-8-6-7-13(11-14)18(25)12-17(22(28)31-2)19(23(29)32-3)24-20(26)15-9-4-5-10-16(15)21(24)27/h4-11,17,19H,12H2,1-3H3/t17-,19-/m1/s1
InChIKeyYLZWGNGTZFREIH-IEBWSBKVSA-N
XLogP1.89
TPSA116.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
[4-[2-[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]oxyacetyl]phenyl] 3-methoxybenzoate
CID 19646025
N-[2-[2-(1,3-dioxoisoindol-2-yl)propanoylamino]ethyl]-3-methoxybenzamide
CID 108539201
3-amino-1-(3-methoxyphenyl)-4-methylpentan-1-one
CID 116606296
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
3-hydroxy-3-iodo-1-(3-methoxyphenyl)propan-1-one
CID 134358093
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 23827826
5-(3-methoxyphenyl)-3-methyl-5-oxopentanoic acid
CID 2759683
1-(3-methoxyphenyl)-3-phenylpentan-1-one
CID 72785339
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
(1,3-dioxoisoindol-2-yl)methyl 3-benzamido-3-(3-methoxyphenyl)propanoate
CID 171980317

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate?
The IUPAC name of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate (CID 134955180) is dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate is COC(=O)[C@H](CC(=O)c1cccc(OC)c1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate?
The InChIKey is YLZWGNGTZFREIH-IEBWSBKVSA-N. The full InChI is InChI=1S/C23H21NO8/c1-30-14-8-6-7-13(11-14)18(25)12-17(22(28)31-2)19(23(29)32-3)24-20(26)15-9-4-5-10-16(15)21(24)27/h4-11,17,19H,12H2,1-3H3/t17-,19-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate?
dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate has a molecular weight of 439.42 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]butanedioate is sourced from PubChem (CID 134955180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).