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

C25H21F4NO4 — CID 70849288

IUPAC2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCCCc1c2c(c(OCC(F)(F)F)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O
InChIInChI=1S/C25H21F4NO4/c1-2-5-16-15-6-3-4-7-17(15)23(34-13-25(27,28)29)18-12-30(24(33)22(16)18)20-9-8-14(10-19(20)26)11-21(31)32/h3-4,6-10H,2,5,11-13H2,1H3,(H,31,32)
InChIKeyCUCXABNVABIDOR-UHFFFAOYSA-N
MW475.44 g/mol
LogP5.66
Rot. Bonds7

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

2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid (PubChem CID 70849288) has the molecular formula C25H21F4NO4 and a molecular weight of 475.44 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid
PubChem CID70849288
Molecular FormulaC25H21F4NO4
Molecular Weight475.44 g/mol
Exact Mass475.14
IUPAC Name2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCCCc1c2c(c(OCC(F)(F)F)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O
InChIInChI=1S/C25H21F4NO4/c1-2-5-16-15-6-3-4-7-17(15)23(34-13-25(27,28)29)18-12-30(24(33)22(16)18)20-9-8-14(10-19(20)26)11-21(31)32/h3-4,6-10H,2,5,11-13H2,1H3,(H,31,32)
InChIKeyCUCXABNVABIDOR-UHFFFAOYSA-N
XLogP5.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.44
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid (CID 70849288) is 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid is CCCc1c2c(c(OCC(F)(F)F)c3ccccc13)CN(c1ccc(CC(=O)O)cc1F)C2=O.
What is the InChIKey of 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The InChIKey is CUCXABNVABIDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4NO4/c1-2-5-16-15-6-3-4-7-17(15)23(34-13-25(27,28)29)18-12-30(24(33)22(16)18)20-9-8-14(10-19(20)26)11-21(31)32/h3-4,6-10H,2,5,11-13H2,1H3,(H,31,32).
What are the key properties of 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid has a molecular weight of 475.44 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 70849288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).