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

C17H11Cl2NO4 — CID 2173220

IUPAC(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)Oc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11Cl2NO4/c1-9(17(23)24-14-7-6-10(18)8-13(14)19)20-15(21)11-4-2-3-5-12(11)16(20)22/h2-9H,1H3/t9-/m0/s1
InChIKeyWHSQVLSWAYJQEB-VIFPVBQESA-N
MW364.18 g/mol
LogP3.58
Rot. Bonds3

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

(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2173220) has the molecular formula C17H11Cl2NO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2173220
Molecular FormulaC17H11Cl2NO4
Molecular Weight364.18 g/mol
Exact Mass363.01
IUPAC Name(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)Oc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H11Cl2NO4/c1-9(17(23)24-14-7-6-10(18)8-13(14)19)20-15(21)11-4-2-3-5-12(11)16(20)22/h2-9H,1H3/t9-/m0/s1
InChIKeyWHSQVLSWAYJQEB-VIFPVBQESA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.58
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

[2-(2,4-dichlorophenyl)-2-oxoethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1217650
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 6552560
(4-chloro-2-methylphenyl) 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 19172732
(2R)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217628
(2S)-N-[4-(2,4-dichlorophenoxy)phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 1217627
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597285
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521664
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8521665
N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 2916493
(2S)-2-(2,4-dichlorophenoxy)-N-(1,3-dioxoisoindol-2-yl)propanamide
CID 1010977
(4-chloro-2-methylphenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoate
CID 7698673
(2,6-dimethylphenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2788098

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2173220) is (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)Oc1ccc(Cl)cc1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is WHSQVLSWAYJQEB-VIFPVBQESA-N. The full InChI is InChI=1S/C17H11Cl2NO4/c1-9(17(23)24-14-7-6-10(18)8-13(14)19)20-15(21)11-4-2-3-5-12(11)16(20)22/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
(2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 364.18 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2173220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).