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

C19H15Cl2NO4 — CID 8840162

IUPAC(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2NO4/c20-15-8-7-12(10-16(15)21)11-26-17(23)6-3-9-22-18(24)13-4-1-2-5-14(13)19(22)25/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyLUNUBNMRHLZIBB-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.11
Rot. Bonds6

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

(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 8840162) has the molecular formula C19H15Cl2NO4 and a molecular weight of 392.24 g/mol. Its IUPAC name is (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID8840162
Molecular FormulaC19H15Cl2NO4
Molecular Weight392.24 g/mol
Exact Mass391.04
IUPAC Name(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H15Cl2NO4/c20-15-8-7-12(10-16(15)21)11-26-17(23)6-3-9-22-18(24)13-4-1-2-5-14(13)19(22)25/h1-2,4-5,7-8,10H,3,6,9,11H2
InChIKeyLUNUBNMRHLZIBB-UHFFFAOYSA-N
XLogP4.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.11
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

(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092
(3,4-dichlorophenyl)methyl 4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanoate
CID 8671608
(4-chlorophenyl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816411
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3379267
(3,4-dichlorophenyl)methyl docosanoate
CID 90980389
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-(1,3-dioxoisoindol-2-yl)hexanamide
CID 19398922
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
(4-carbamoylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 27324165
bis[4-(1,3-dioxoisoindol-2-yl)butanoyloxy]-oxophosphanium
CID 67892806
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 8840162) is (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate is O=C(CCCN1C(=O)c2ccccc2C1=O)OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is LUNUBNMRHLZIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO4/c20-15-8-7-12(10-16(15)21)11-26-17(23)6-3-9-22-18(24)13-4-1-2-5-14(13)19(22)25/h1-2,4-5,7-8,10H,3,6,9,11H2.
What are the key properties of (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate?
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 392.24 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 8840162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).