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

C38H28Cl2F4N2O10 — CID 158621503

About 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

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 (PubChem CID 158621503) has the molecular formula C38H28Cl2F4N2O10 and a molecular weight of 819.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158621503
• Molecular Formula: C38H28Cl2F4N2O10
• Molecular Weight: 819.54 g/mol
• Exact Mass: 818.11
• IUPAC Name: 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
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCC(F)F)c3C2=O)cc1.O=C(O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCC(F)F)c3C2=O)cc1
• InChI: InChI=1S/C20H16ClF2NO5.C18H12ClF2NO5/c1-2-28-16(25)9-11-3-5-12(6-4-11)24-19(26)17-13(21)7-8-14(18(17)20(24)27)29-10-15(22)23;19-11-5-6-12(27-8-13(20)21)16-15(11)17(25)22(18(16)26)10-3-1-9(2-4-10)7-14(23)24/h3-8,15H,2,9-10H2,1H3;1-6,13H,7-8H2,(H,23,24)
• InChIKey: HYBBTLFYOUQPHF-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 156.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.54
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCC(F)F)c3C2=O)cc1.O=C(O)Cc1ccc(N2C(=O)c3c(Cl)ccc(OCC(F)F)c3C2=O)cc1.

What is the InChIKey of 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?

The InChIKey is HYBBTLFYOUQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO5.C18H12ClF2NO5/c1-2-28-16(25)9-11-3-5-12(6-4-11)24-19(26)17-13(21)7-8-14(18(17)20(24)27)29-10-15(22)23;19-11-5-6-12(27-8-13(20)21)16-15(11)17(25)22(18(16)26)10-3-1-9(2-4-10)7-14(23)24/h3-8,15H,2,9-10H2,1H3;1-6,13H,7-8H2,(H,23,24).

What are the key properties of 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?

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 has a molecular weight of 819.54 g/mol, XLogP of 7.30, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158621503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).