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

C18H13Cl2NO4 — CID 3379267

IUPAC(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl2NO4/c19-14-6-3-7-15(20)13(14)10-25-16(22)8-9-21-17(23)11-4-1-2-5-12(11)18(21)24/h1-7H,8-10H2
InChIKeyCQLJHJSDSXZPQL-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.72
Rot. Bonds5

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

(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 3379267) has the molecular formula C18H13Cl2NO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID3379267
Molecular FormulaC18H13Cl2NO4
Molecular Weight378.21 g/mol
Exact Mass377.02
IUPAC Name(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H13Cl2NO4/c19-14-6-3-7-15(20)13(14)10-25-16(22)8-9-21-17(23)11-4-1-2-5-12(11)18(21)24/h1-7H,8-10H2
InChIKeyCQLJHJSDSXZPQL-UHFFFAOYSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.72
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

(2-chloro-6-fluorophenyl)methyl 2-(1,3-dioxoisoindol-2-yl)acetate
CID 954150
(4-tert-butyl-2,6-dimethylphenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 3886159
(2,6-dichlorophenyl)methyl 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921354
2-[2-(2,6-dichlorophenyl)ethyl]isoindole-1,3-dione
CID 126721012
(3,4-dichlorophenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 8840162
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
N-(2,6-dichlorophenyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 7290099
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8820232
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818
naphthalen-1-ylmethyl 3-(1-methylidene-3-oxoisoindol-2-yl)propanoate
CID 42384969
(4-aminoquinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 55453723

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 3379267) is (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is CQLJHJSDSXZPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO4/c19-14-6-3-7-15(20)13(14)10-25-16(22)8-9-21-17(23)11-4-1-2-5-12(11)18(21)24/h1-7H,8-10H2.
What are the key properties of (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate?
(2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 378.21 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 3379267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).