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

C18H18ClNO4 — CID 12819079

IUPACpropyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-2-9-24-18(23)14-10-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-8,10H,2-6,9H2,1H3
InChIKeyCMELNHMMZONLJV-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.65
Rot. Bonds4

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

propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (PubChem CID 12819079) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Namepropyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
PubChem CID12819079
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Namepropyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
SMILESCCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl
InChIInChI=1S/C18H18ClNO4/c1-2-9-24-18(23)14-10-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-8,10H,2-6,9H2,1H3
InChIKeyCMELNHMMZONLJV-UHFFFAOYSA-N
XLogP3.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.65
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 propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate (CID 12819079) is propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is CCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)ccc1Cl.
What is the InChIKey of propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is CMELNHMMZONLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-2-9-24-18(23)14-10-11(7-8-15(14)19)20-16(21)12-5-3-4-6-13(12)17(20)22/h7-8,10H,2-6,9H2,1H3.
What are the key properties of propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate?
propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 347.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 12819079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).