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

C17H15ClFNO4 — CID 13070020

IUPACethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H15ClFNO4/c1-2-24-17(23)11-7-14(13(19)8-12(11)18)20-15(21)9-5-3-4-6-10(9)16(20)22/h7-8H,2-6H2,1H3
InChIKeyROZGXDONSSDLGY-UHFFFAOYSA-N
MW351.76 g/mol
LogP3.40
Rot. Bonds3

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

ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate (PubChem CID 13070020) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate
PubChem CID13070020
Molecular FormulaC17H15ClFNO4
Molecular Weight351.76 g/mol
Exact Mass351.07
IUPAC Nameethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate
SMILESCCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H15ClFNO4/c1-2-24-17(23)11-7-14(13(19)8-12(11)18)20-15(21)9-5-3-4-6-10(9)16(20)22/h7-8H,2-6H2,1H3
InChIKeyROZGXDONSSDLGY-UHFFFAOYSA-N
XLogP3.40
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.40
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)-4-fluorobenzoate?
The IUPAC name of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate (CID 13070020) is ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate?
The canonical SMILES for ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate is CCOC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate?
The InChIKey is ROZGXDONSSDLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c1-2-24-17(23)11-7-14(13(19)8-12(11)18)20-15(21)9-5-3-4-6-10(9)16(20)22/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate?
ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate has a molecular weight of 351.76 g/mol, XLogP of 3.40, 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)-4-fluorobenzoate is sourced from PubChem (CID 13070020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).