ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate

C22H25ClFNO6 — CID 70198179

IUPACethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
SMILESCCOC(=O)/C=C(\COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl)OCC
InChIInChI=1S/C22H25ClFNO6/c1-3-29-13(9-20(26)30-4-2)12-31-19-11-18(17(24)10-16(19)23)25-21(27)14-7-5-6-8-15(14)22(25)28/h9-11,14-15H,3-8,12H2,1-2H3/b13-9+
InChIKeyGDDZKYWTZKNLKC-UKTHLTGXSA-N
MW453.89 g/mol
LogP4.02
Rot. Bonds8

About ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate

ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (PubChem CID 70198179) has the molecular formula C22H25ClFNO6 and a molecular weight of 453.89 g/mol. Its IUPAC name is ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
PubChem CID70198179
Molecular FormulaC22H25ClFNO6
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Nameethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate
SMILESCCOC(=O)/C=C(\COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl)OCC
InChIInChI=1S/C22H25ClFNO6/c1-3-29-13(9-20(26)30-4-2)12-31-19-11-18(17(24)10-16(19)23)25-21(27)14-7-5-6-8-15(14)22(25)28/h9-11,14-15H,3-8,12H2,1-2H3/b13-9+
InChIKeyGDDZKYWTZKNLKC-UKTHLTGXSA-N
XLogP4.02
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.89
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The IUPAC name of ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate (CID 70198179) is ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The canonical SMILES for ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is CCOC(=O)/C=C(\COc1cc(N2C(=O)C3CCCCC3C2=O)c(F)cc1Cl)OCC.
What is the InChIKey of ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
The InChIKey is GDDZKYWTZKNLKC-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H25ClFNO6/c1-3-29-13(9-20(26)30-4-2)12-31-19-11-18(17(24)10-16(19)23)25-21(27)14-7-5-6-8-15(14)22(25)28/h9-11,14-15H,3-8,12H2,1-2H3/b13-9+.
What are the key properties of ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate?
ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate has a molecular weight of 453.89 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[2-chloro-5-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-4-fluorophenoxy]-3-ethoxybut-2-enoate is sourced from PubChem (CID 70198179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).