2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid

C24H19ClF3NO5 — CID 24760119

IUPAC2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2
InChIInChI=1S/C24H19ClF3NO5/c1-2-33-21-14-5-3-4-6-15(14)22(34-12-24(26,27)28)20-16(21)11-29(23(20)32)18-8-7-13(9-17(18)25)10-19(30)31/h3-9H,2,10-12H2,1H3,(H,30,31)
InChIKeyWUDVDDSLHIJZIR-UHFFFAOYSA-N
MW493.87 g/mol
LogP5.62
Rot. Bonds7

About 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid

2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (PubChem CID 24760119) has the molecular formula C24H19ClF3NO5 and a molecular weight of 493.87 g/mol. Its IUPAC name is 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
PubChem CID24760119
Molecular FormulaC24H19ClF3NO5
Molecular Weight493.87 g/mol
Exact Mass493.09
IUPAC Name2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2
InChIInChI=1S/C24H19ClF3NO5/c1-2-33-21-14-5-3-4-6-15(14)22(34-12-24(26,27)28)20-16(21)11-29(23(20)32)18-8-7-13(9-17(18)25)10-19(30)31/h3-9H,2,10-12H2,1H3,(H,30,31)
InChIKeyWUDVDDSLHIJZIR-UHFFFAOYSA-N
XLogP5.62
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.87
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (CID 24760119) is 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is CCOc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1Cl)C2.
What is the InChIKey of 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The InChIKey is WUDVDDSLHIJZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO5/c1-2-33-21-14-5-3-4-6-15(14)22(34-12-24(26,27)28)20-16(21)11-29(23(20)32)18-8-7-13(9-17(18)25)10-19(30)31/h3-9H,2,10-12H2,1H3,(H,30,31).
What are the key properties of 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid has a molecular weight of 493.87 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 24760119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).