ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

C17H16ClNO4 — CID 12819078

IUPACethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C17H16ClNO4/c1-2-23-17(22)13-9-10(7-8-14(13)18)19-15(20)11-5-3-4-6-12(11)16(19)21/h7-9H,2-6H2,1H3
InChIKeyNPOZFQWTNZWBAN-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.26
Rot. Bonds3

About ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate

ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (PubChem CID 12819078) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
PubChem CID12819078
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Nameethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C17H16ClNO4/c1-2-23-17(22)13-9-10(7-8-14(13)18)19-15(20)11-5-3-4-6-12(11)16(19)21/h7-9H,2-6H2,1H3
InChIKeyNPOZFQWTNZWBAN-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (CID 12819078) is ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is CCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is NPOZFQWTNZWBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-2-23-17(22)13-9-10(7-8-14(13)18)19-15(20)11-5-3-4-6-12(11)16(19)21/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 333.77 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 12819078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).