(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

C24H17Cl2NO4 — CID 5105935

IUPAC(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17Cl2NO4/c25-19-11-6-12-20(26)18(19)14-31-24(30)21(13-15-7-2-1-3-8-15)27-22(28)16-9-4-5-10-17(16)23(27)29/h1-12,21H,13-14H2
InChIKeyHKLIUMFBXVYOOL-UHFFFAOYSA-N
MW454.31 g/mol
LogP4.94
Rot. Bonds6

About (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate

(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (PubChem CID 5105935) has the molecular formula C24H17Cl2NO4 and a molecular weight of 454.31 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
PubChem CID5105935
Molecular FormulaC24H17Cl2NO4
Molecular Weight454.31 g/mol
Exact Mass453.05
IUPAC Name(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
SMILESO=C(OCc1c(Cl)cccc1Cl)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H17Cl2NO4/c25-19-11-6-12-20(26)18(19)14-31-24(30)21(13-15-7-2-1-3-8-15)27-22(28)16-9-4-5-10-17(16)23(27)29/h1-12,21H,13-14H2
InChIKeyHKLIUMFBXVYOOL-UHFFFAOYSA-N
XLogP4.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.31
LogP ≤ 54.94
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

ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
[2-(2-chloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3555018
[(3S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-phenylbutyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 23314933
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 3336690
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973
2-oxopropyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22110471
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
2-ethoxyethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 24518121
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 41153264
(3-phenoxyphenyl) (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2364921
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate (CID 5105935) is (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is O=C(OCc1c(Cl)cccc1Cl)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
The InChIKey is HKLIUMFBXVYOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO4/c25-19-11-6-12-20(26)18(19)14-31-24(30)21(13-15-7-2-1-3-8-15)27-22(28)16-9-4-5-10-17(16)23(27)29/h1-12,21H,13-14H2.
What are the key properties of (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate?
(2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate has a molecular weight of 454.31 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 5105935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).