dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate

C22H18FNO7 — CID 134955179

IUPACdimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(F)cc1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18FNO7/c1-30-21(28)16(11-17(25)12-7-9-13(23)10-8-12)18(22(29)31-2)24-19(26)14-5-3-4-6-15(14)20(24)27/h3-10,16,18H,11H2,1-2H3/t16-,18-/m1/s1
InChIKeySJLZHDQUVAPFJI-SJLPKXTDSA-N
MW427.38 g/mol
LogP2.03
Rot. Bonds7

About dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate

dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate (PubChem CID 134955179) has the molecular formula C22H18FNO7 and a molecular weight of 427.38 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate.

Molecular Properties

Compound Namedimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate
PubChem CID134955179
Molecular FormulaC22H18FNO7
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Namedimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate
SMILESCOC(=O)[C@H](CC(=O)c1ccc(F)cc1)[C@H](C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H18FNO7/c1-30-21(28)16(11-17(25)12-7-9-13(23)10-8-12)18(22(29)31-2)24-19(26)14-5-3-4-6-15(14)20(24)27/h3-10,16,18H,11H2,1-2H3/t16-,18-/m1/s1
InChIKeySJLZHDQUVAPFJI-SJLPKXTDSA-N
XLogP2.03
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2-fluorophenyl)-3-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 3714372
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
2-(4-Fluorophenyl)-2-oxoethyl 2-(1,3-dioxoisoindolin-2-yl)acetate
CID 2146201
methyl (3R,3aR)-2-benzoyl-3-[(4-fluorophenyl)methyl]-4-methylidene-5-oxo-1,3a-dihydrocyclopenta[c]pyrrole-3-carboxylate
CID 3247230
Phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2875817
methyl (3R,3aS,4S)-2-benzoyl-4-[3-(dimethylamino)-2,3-dioxopropyl]-3-[(4-fluorophenyl)methyl]-5-oxo-3a,4-dihydro-1H-cyclopenta[c]pyrrole-3-carboxylate
CID 3247158
Methyl 4,6-bis(1,3-dioxoisoindol-2-yl)-5-oxohexanoate
CID 272864
(1,3-Dioxoisoindol-2-yl)methyl 2-[(2,6-difluorobenzoyl)amino]-3-methylbutanoate
CID 5180748
Methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-methylpentanoate
CID 73302461
Ethyl 2-(1,3-dioxoisoindolin-2-yl)-2-phenylacetate
CID 243044
Methyl 3-phthalimido-3-phenylpropionate
CID 4461504
Methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 229738

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate?
The IUPAC name of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate (CID 134955179) is dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate.
What is the SMILES notation for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate?
The canonical SMILES for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate is COC(=O)[C@H](CC(=O)c1ccc(F)cc1)[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-(4-fluorophenyl)-2-oxoethyl]butanedioate?
The InChIKey is SJLZHDQUVAPFJI-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H18FNO7/c1-30-21(28)16(11-17(25)12-7-9-13(23)10-8-12)18(22(29)31-2)24-19(26)14-5-3-4-6-15(14)20(24)27/h3-10,16,18H,11H2,1-2H3/t16-,18-/m1/s1.
What are the key properties of dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate?
dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate has a molecular weight of 427.38 g/mol, XLogP of 2.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3R)-2-(1,3-dioxoisoindol-2-yl)-3-[2-(4-fluorophenyl)-2-oxoethyl]butanedioate is sourced from PubChem (CID 134955179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).