methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate

C27H25NO7 — CID 139256939

IUPACmethyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25NO7/c1-32-17-11-9-16(10-12-17)23(21-14-13-18(33-2)15-22(21)34-3)24(27(31)35-4)28-25(29)19-7-5-6-8-20(19)26(28)30/h5-15,23-24H,1-4H3/t23-,24-/m0/s1
InChIKeyJIZXUGKDNXEGAH-ZEQRLZLVSA-N
MW475.50 g/mol
LogP3.68
Rot. Bonds8

About methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate

methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate (PubChem CID 139256939) has the molecular formula C27H25NO7 and a molecular weight of 475.50 g/mol. Its IUPAC name is methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
PubChem CID139256939
Molecular FormulaC27H25NO7
Molecular Weight475.50 g/mol
Exact Mass475.16
IUPAC Namemethyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate
SMILESCOC(=O)[C@H]([C@@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H25NO7/c1-32-17-11-9-16(10-12-17)23(21-14-13-18(33-2)15-22(21)34-3)24(27(31)35-4)28-25(29)19-7-5-6-8-20(19)26(28)30/h5-15,23-24H,1-4H3/t23-,24-/m0/s1
InChIKeyJIZXUGKDNXEGAH-ZEQRLZLVSA-N
XLogP3.68
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.68
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

4-oxo-1,2,3,4-tetrahydrocyclopenta[c]chromen-7-yl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1554692
Methyl 4-[2-(1,3-dioxoisoindol-2-yl)acetyl]oxybenzoate
CID 728514
2-[2-(2,4-Dimethoxyphenyl)-2-oxoethyl]isoindole-1,3-dione
CID 7960043
2-{2-[(5-Methoxy-chroman-3-yl)-propyl-amino]-ethyl}-isoindole-1,3-dione; hydrochloride
CID 9977937
3-[N-Propyl-N-(3-phthalimidopropyl)amino]-5-methoxychroman
CID 10070029
3-[N-Propyl-N-(4-phthalimidobutyl)amino]-5-methoxychroman
CID 10251673
4-[3-[(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)oxymethyl]phenyl]-3,5-dimethoxybenzoic acid
CID 53390432
(1,3-Dioxoisoindolin-2-yl)methyl 4-methoxybenzoate
CID 892857
2-[2-(2,4-dimethoxy-3-methylphenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 971774
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate
CID 987433
4-methyl-2-oxo-2H-chromen-7-yl 3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoate
CID 1184687
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
CID 2211859

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The IUPAC name of methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate (CID 139256939) is methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate is COC(=O)[C@H]([C@@H](c1ccc(OC)cc1)c1ccc(OC)cc1OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
The InChIKey is JIZXUGKDNXEGAH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H25NO7/c1-32-17-11-9-16(10-12-17)23(21-14-13-18(33-2)15-22(21)34-3)24(27(31)35-4)28-25(29)19-7-5-6-8-20(19)26(28)30/h5-15,23-24H,1-4H3/t23-,24-/m0/s1.
What are the key properties of methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate?
methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate has a molecular weight of 475.50 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-(2,4-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 139256939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).