2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate

C17H12ClNO4 — CID 2504001

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO4/c18-12-5-3-4-11(10-12)17(22)23-9-8-19-15(20)13-6-1-2-7-14(13)16(19)21/h1-7,10H,8-9H2
InChIKeyZSEWTKDIQIMTSS-UHFFFAOYSA-N
MW329.74 g/mol
LogP2.79
Rot. Bonds4

About 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate (PubChem CID 2504001) has the molecular formula C17H12ClNO4 and a molecular weight of 329.74 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
PubChem CID2504001
Molecular FormulaC17H12ClNO4
Molecular Weight329.74 g/mol
Exact Mass329.05
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate
SMILESO=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1
InChIInChI=1S/C17H12ClNO4/c18-12-5-3-4-11(10-12)17(22)23-9-8-19-15(20)13-6-1-2-7-14(13)16(19)21/h1-7,10H,8-9H2
InChIKeyZSEWTKDIQIMTSS-UHFFFAOYSA-N
XLogP2.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.74
LogP ≤ 52.79
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-(1,3-dioxoisoindol-2-yl)ethyl 3-cyanobenzoate
CID 2626148
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
(1,3-dioxoisoindol-2-yl)methyl 3,5-dichlorobenzoate
CID 4215357
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-bromoethyl 3-chlorobenzoate
CID 21411127
2-piperidin-1-ylethyl 3-chlorobenzoate;hydrochloride
CID 2836409
2-(1,3-dioxoisoindol-2-yl)ethyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2421425
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate (CID 2504001) is 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate is O=C(OCCN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate?
The InChIKey is ZSEWTKDIQIMTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO4/c18-12-5-3-4-11(10-12)17(22)23-9-8-19-15(20)13-6-1-2-7-14(13)16(19)21/h1-7,10H,8-9H2.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate has a molecular weight of 329.74 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 3-chlorobenzoate is sourced from PubChem (CID 2504001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).