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

C19H16Cl2FNO4 — CID 57309795

IUPACethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H16Cl2FNO4/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/h7-9H,2-6H2,1H3
InChIKeyJVCIYAPYZMKPTA-UHFFFAOYSA-N
MW412.24 g/mol
LogP4.37
Rot. Bonds4

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

ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (PubChem CID 57309795) has the molecular formula C19H16Cl2FNO4 and a molecular weight of 412.24 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]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
PubChem CID57309795
Molecular FormulaC19H16Cl2FNO4
Molecular Weight412.24 g/mol
Exact Mass411.04
IUPAC Nameethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate
SMILESCCOC(=O)C(Cl)=Cc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
InChIInChI=1S/C19H16Cl2FNO4/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/h7-9H,2-6H2,1H3
InChIKeyJVCIYAPYZMKPTA-UHFFFAOYSA-N
XLogP4.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.24
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]prop-2-enoate?
The IUPAC name of ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate (CID 57309795) is ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate.
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]prop-2-enoate?
The canonical SMILES for ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate 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]prop-2-enoate?
The InChIKey is JVCIYAPYZMKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2FNO4/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/h7-9H,2-6H2,1H3.
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]prop-2-enoate?
ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenyl]prop-2-enoate has a molecular weight of 412.24 g/mol, XLogP of 4.37, 4 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]prop-2-enoate is sourced from PubChem (CID 57309795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).