(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C23H23NO6 — CID 22748001

IUPAC(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6/c1-13(2)20(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-12-16-11-15(14(3)25)9-10-19(16)29-4/h5-11,13,20H,12H2,1-4H3/t20-/m1/s1
InChIKeyVRHIWMGXWJHGKO-HXUWFJFHSA-N
MW409.44 g/mol
LogP3.26
Rot. Bonds7

About (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 22748001) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID22748001
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C23H23NO6/c1-13(2)20(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-12-16-11-15(14(3)25)9-10-19(16)29-4/h5-11,13,20H,12H2,1-4H3/t20-/m1/s1
InChIKeyVRHIWMGXWJHGKO-HXUWFJFHSA-N
XLogP3.26
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.26
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

(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
(5-acetyl-2-methoxyphenyl)methyl 2-(4-methylphenoxy)propanoate
CID 42903545
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-(4-methylphenoxy)propanoate
CID 35968055
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568431
[2-(3-methoxyphenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 51919964
(5-acetyl-2-methoxyphenyl)methyl (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 9491975
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 22748001) is (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is COc1ccc(C(C)=O)cc1COC(=O)[C@@H](C(C)C)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is VRHIWMGXWJHGKO-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23NO6/c1-13(2)20(24-21(26)17-7-5-6-8-18(17)22(24)27)23(28)30-12-16-11-15(14(3)25)9-10-19(16)29-4/h5-11,13,20H,12H2,1-4H3/t20-/m1/s1.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 409.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 22748001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).