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

C50H38Cl2F6N2O12 — CID 159017944

About 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

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 (PubChem CID 159017944) has the molecular formula C50H38Cl2F6N2O12 and a molecular weight of 1043.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159017944
• Molecular Formula: C50H38Cl2F6N2O12
• Molecular Weight: 1043.75 g/mol
• Exact Mass: 1042.17
• IUPAC Name: 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
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3OCC)C2=O)c(Cl)c1.CCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2=O
• InChI: InChI=1S/C26H21ClF3NO6.C24H17ClF3NO6/c1-3-35-19(32)12-14-9-10-18(17(27)11-14)31-24(33)20-21(25(31)34)23(37-13-26(28,29)30)16-8-6-5-7-15(16)22(20)36-4-2;1-2-34-20-13-5-3-4-6-14(13)21(35-11-24(26,27)28)19-18(20)22(32)29(23(19)33)16-8-7-12(9-15(16)25)10-17(30)31/h5-11H,3-4,12-13H2,1-2H3;3-9H,2,10-11H2,1H3,(H,30,31)
• InChIKey: JTIBJAKORCUBDI-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 175.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1043.75
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3OCC)C2=O)c(Cl)c1.CCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2=O.

What is the InChIKey of 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?

The InChIKey is JTIBJAKORCUBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF3NO6.C24H17ClF3NO6/c1-3-35-19(32)12-14-9-10-18(17(27)11-14)31-24(33)20-21(25(31)34)23(37-13-26(28,29)30)16-8-6-5-7-15(16)22(20)36-4-2;1-2-34-20-13-5-3-4-6-14(13)21(35-11-24(26,27)28)19-18(20)22(32)29(23(19)33)16-8-7-12(9-15(16)25)10-17(30)31/h5-11H,3-4,12-13H2,1-2H3;3-9H,2,10-11H2,1H3,(H,30,31).

What are the key properties of 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?

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 has a molecular weight of 1043.75 g/mol, XLogP of 11.00, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159017944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).