ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate

C26H20Cl2FNO4 — CID 71125436

IUPACethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(CCc4cccc(Cl)c4)c3C2=O)c(F)c1
InChIInChI=1S/C26H20Cl2FNO4/c1-2-34-22(31)14-16-7-11-21(20(29)13-16)30-25(32)23-17(9-10-19(28)24(23)26(30)33)8-6-15-4-3-5-18(27)12-15/h3-5,7,9-13H,2,6,8,14H2,1H3
InChIKeyWHDLZNVDBYAYEZ-UHFFFAOYSA-N
MW500.35 g/mol
LogP5.82
Rot. Bonds7

About ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate

ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate (PubChem CID 71125436) has the molecular formula C26H20Cl2FNO4 and a molecular weight of 500.35 g/mol. Its IUPAC name is ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate
PubChem CID71125436
Molecular FormulaC26H20Cl2FNO4
Molecular Weight500.35 g/mol
Exact Mass499.08
IUPAC Nameethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(CCc4cccc(Cl)c4)c3C2=O)c(F)c1
InChIInChI=1S/C26H20Cl2FNO4/c1-2-34-22(31)14-16-7-11-21(20(29)13-16)30-25(32)23-17(9-10-19(28)24(23)26(30)33)8-6-15-4-3-5-18(27)12-15/h3-5,7,9-13H,2,6,8,14H2,1H3
InChIKeyWHDLZNVDBYAYEZ-UHFFFAOYSA-N
XLogP5.82
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-chloro-4-[4-chloro-7-[(2-methylphenyl)methoxy]-1,3-dioxoisoindol-2-yl]phenyl]acetate
CID 143626548
ethyl 2-[4-[4-chloro-1,3-dioxo-7-(phenylmethoxymethyl)isoindol-2-yl]phenyl]acetate
CID 143626551
ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
CID 25179836
ethyl 2-[4-(4-chloro-7-hydroxy-1,3-dioxoisoindol-2-yl)phenyl]acetate
CID 59549947
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetic acid;ethyl 2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetate
CID 159017944
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667611
ethyl 2-[4-(3-chlorophenyl)phenyl]acetate
CID 131887311
ethyl 4-[2-(3-chlorophenyl)ethyl]-2-(2-ethoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 70535337
ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 59243483
2-[4-[4-chloro-7-(2,2-difluoroethoxy)-1,3-dioxoisoindol-2-yl]phenyl]acetic acid;ethyl 2-[4-[4-chloro-7-(2,2-difluoroethoxy)-1,3-dioxoisoindol-2-yl]phenyl]acetate
CID 158621503
ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 67889654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate (CID 71125436) is ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(CCc4cccc(Cl)c4)c3C2=O)c(F)c1.
What is the InChIKey of ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate?
The InChIKey is WHDLZNVDBYAYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FNO4/c1-2-34-22(31)14-16-7-11-21(20(29)13-16)30-25(32)23-17(9-10-19(28)24(23)26(30)33)8-6-15-4-3-5-18(27)12-15/h3-5,7,9-13H,2,6,8,14H2,1H3.
What are the key properties of ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate?
ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate has a molecular weight of 500.35 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4-chloro-7-[2-(3-chlorophenyl)ethyl]-1,3-dioxoisoindol-2-yl]-3-fluorophenyl]acetate is sourced from PubChem (CID 71125436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).