ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate

C19H18Cl2FNO4 — CID 22013643

IUPACethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h8-9,14H,2-7H2,1H3
InChIKeyQPNCZCWIFZZXMC-UHFFFAOYSA-N
MW414.26 g/mol
LogP3.94
Rot. Bonds5

About ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate

ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate (PubChem CID 22013643) has the molecular formula C19H18Cl2FNO4 and a molecular weight of 414.26 g/mol. Its IUPAC name is ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate
PubChem CID22013643
Molecular FormulaC19H18Cl2FNO4
Molecular Weight414.26 g/mol
Exact Mass413.06
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate
SMILESCCOC(=O)C(Cl)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H18Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h8-9,14H,2-7H2,1H3
InChIKeyQPNCZCWIFZZXMC-UHFFFAOYSA-N
XLogP3.94
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate (CID 22013643) is ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate.
What is the SMILES notation for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate is CCOC(=O)C(Cl)Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.
What is the InChIKey of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate?
The InChIKey is QPNCZCWIFZZXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2FNO4/c1-2-27-19(26)14(21)7-10-8-16(15(22)9-13(10)20)23-17(24)11-5-3-4-6-12(11)18(23)25/h8-9,14H,2-7H2,1H3.
What are the key properties of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate?
ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate has a molecular weight of 414.26 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]propanoate is sourced from PubChem (CID 22013643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).