(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C24H27NO6 — CID 9408557

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(C)c(COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H27NO6/c1-14(2)10-19(25-22(26)17-8-6-7-9-18(17)23(25)27)24(28)31-13-16-12-21(30-5)20(29-4)11-15(16)3/h6-9,11-12,14,19H,10,13H2,1-5H3/t19-/m0/s1
InChIKeyOWOPODASWCYHDI-IBGZPJMESA-N
MW425.48 g/mol
LogP3.77
Rot. Bonds8

About (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 9408557) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID9408557
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOc1cc(C)c(COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC
InChIInChI=1S/C24H27NO6/c1-14(2)10-19(25-22(26)17-8-6-7-9-18(17)23(25)27)24(28)31-13-16-12-21(30-5)20(29-4)11-15(16)3/h6-9,11-12,14,19H,10,13H2,1-5H3/t19-/m0/s1
InChIKeyOWOPODASWCYHDI-IBGZPJMESA-N
XLogP3.77
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.77
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

(2-cyanophenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 8008589
(7-methoxy-2-oxochromen-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3933815
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
(2-amino-2-oxoethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951869
methyl 4-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]oxymethyl]benzoate
CID 8000624
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 41014657
[2-(2-methylanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 46789874
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
(3-oxobenzo[f]chromen-1-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 3361942
[2-(2-acetylhydrazinyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 9408413
(4-cyanophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7951866
phenacyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 7784391

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 9408557) is (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COc1cc(C)c(COC(=O)[C@H](CC(C)C)N2C(=O)c3ccccc3C2=O)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is OWOPODASWCYHDI-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27NO6/c1-14(2)10-19(25-22(26)17-8-6-7-9-18(17)23(25)27)24(28)31-13-16-12-21(30-5)20(29-4)11-15(16)3/h6-9,11-12,14,19H,10,13H2,1-5H3/t19-/m0/s1.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
(4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 425.48 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 9408557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).