(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C21H21NO7 — CID 9095643

IUPAC(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO7/c1-12(22-19(23)14-7-5-6-8-15(14)20(22)24)21(25)29-11-13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10,12H,11H2,1-4H3/t12-/m0/s1
InChIKeyBVWJSNGBXGCUQQ-LBPRGKRZSA-N
MW399.40 g/mol
LogP2.44
Rot. Bonds7

About (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 9095643) has the molecular formula C21H21NO7 and a molecular weight of 399.40 g/mol. Its IUPAC name is (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID9095643
Molecular FormulaC21H21NO7
Molecular Weight399.40 g/mol
Exact Mass399.13
IUPAC Name(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESCOc1cc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC
InChIInChI=1S/C21H21NO7/c1-12(22-19(23)14-7-5-6-8-15(14)20(22)24)21(25)29-11-13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10,12H,11H2,1-4H3/t12-/m0/s1
InChIKeyBVWJSNGBXGCUQQ-LBPRGKRZSA-N
XLogP2.44
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 9095643) is (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is COc1cc(COC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc(OC)c1OC.
What is the InChIKey of (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is BVWJSNGBXGCUQQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H21NO7/c1-12(22-19(23)14-7-5-6-8-15(14)20(22)24)21(25)29-11-13-9-16(26-2)18(28-4)17(10-13)27-3/h5-10,12H,11H2,1-4H3/t12-/m0/s1.
What are the key properties of (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 399.40 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-trimethoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 9095643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).