(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

C20H17Cl2NO4 — CID 7533806

IUPAC(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)17(20(26)27-10-12-7-8-13(21)9-16(12)22)23-18(24)14-5-3-4-6-15(14)19(23)25/h3-9,11,17H,10H2,1-2H3/t17-/m0/s1
InChIKeyFWKCEXMNYNPGEQ-KRWDZBQOSA-N
MW406.27 g/mol
LogP4.36
Rot. Bonds5

About (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate

(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (PubChem CID 7533806) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
PubChem CID7533806
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17Cl2NO4/c1-11(2)17(20(26)27-10-12-7-8-13(21)9-16(12)22)23-18(24)14-5-3-4-6-15(14)19(23)25/h3-9,11,17H,10H2,1-2H3/t17-/m0/s1
InChIKeyFWKCEXMNYNPGEQ-KRWDZBQOSA-N
XLogP4.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799
(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19172732
(4-phenylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748086
(3-methylphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748100
(5-acetyl-2-methoxyphenyl)methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748001
1,3-benzodioxol-5-ylmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7534022
[2-(3,4-difluorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748000
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2173220
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
2-(2,5-dimethyl-4-oxohexan-3-yl)isoindole-1,3-dione
CID 70891240
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The IUPAC name of (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate (CID 7533806) is (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The canonical SMILES for (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
The InChIKey is FWKCEXMNYNPGEQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-11(2)17(20(26)27-10-12-7-8-13(21)9-16(12)22)23-18(24)14-5-3-4-6-15(14)19(23)25/h3-9,11,17H,10H2,1-2H3/t17-/m0/s1.
What are the key properties of (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate?
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate has a molecular weight of 406.27 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate is sourced from PubChem (CID 7533806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).