(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C21H20BrNO4 — CID 19170258

IUPAC(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)Oc1ccc(Br)c(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20BrNO4/c1-4-12(2)18(21(26)27-14-9-10-17(22)13(3)11-14)23-19(24)15-7-5-6-8-16(15)20(23)25/h5-12,18H,4H2,1-3H3
InChIKeyIHDZPLNCAVCGAF-UHFFFAOYSA-N
MW430.30 g/mol
LogP4.37
Rot. Bonds5

About (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 19170258) has the molecular formula C21H20BrNO4 and a molecular weight of 430.30 g/mol. Its IUPAC name is (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID19170258
Molecular FormulaC21H20BrNO4
Molecular Weight430.30 g/mol
Exact Mass429.06
IUPAC Name(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCCC(C)C(C(=O)Oc1ccc(Br)c(C)c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20BrNO4/c1-4-12(2)18(21(26)27-14-9-10-17(22)13(3)11-14)23-19(24)15-7-5-6-8-16(15)20(23)25/h5-12,18H,4H2,1-3H3
InChIKeyIHDZPLNCAVCGAF-UHFFFAOYSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
(4-propanoylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 2789121
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
(4-acetylphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 9138528
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
[4-[(2R)-butan-2-yl]phenyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8923013
(3-methyl-4-propan-2-ylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 8886668
(4-chloro-3,5-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 19170525
(4-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 84831473
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55322986
(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55935128
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 19170258) is (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CCC(C)C(C(=O)Oc1ccc(Br)c(C)c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is IHDZPLNCAVCGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO4/c1-4-12(2)18(21(26)27-14-9-10-17(22)13(3)11-14)23-19(24)15-7-5-6-8-16(15)20(23)25/h5-12,18H,4H2,1-3H3.
What are the key properties of (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
(4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 430.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 19170258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).