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

C23H18F3NO4 — CID 58012490

IUPAC2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C23H18F3NO4/c1-13-16-4-2-3-5-17(16)21(31-12-23(24,25)26)20-18(13)11-27(22(20)30)15-8-6-14(7-9-15)10-19(28)29/h2-9H,10-12H2,1H3,(H,28,29)
InChIKeyCVJUVGVEAVZMRB-UHFFFAOYSA-N
MW429.39 g/mol
LogP4.88
Rot. Bonds5

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

2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (PubChem CID 58012490) has the molecular formula C23H18F3NO4 and a molecular weight of 429.39 g/mol. Its IUPAC name is 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
PubChem CID58012490
Molecular FormulaC23H18F3NO4
Molecular Weight429.39 g/mol
Exact Mass429.12
IUPAC Name2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
SMILESCc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2
InChIInChI=1S/C23H18F3NO4/c1-13-16-4-2-3-5-17(16)21(31-12-23(24,25)26)20-18(13)11-27(22(20)30)15-8-6-14(7-9-15)10-19(28)29/h2-9H,10-12H2,1H3,(H,28,29)
InChIKeyCVJUVGVEAVZMRB-UHFFFAOYSA-N
XLogP4.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.39
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid (CID 58012490) is 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is Cc1c2c(c(OCC(F)(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1)C2.
What is the InChIKey of 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
The InChIKey is CVJUVGVEAVZMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO4/c1-13-16-4-2-3-5-17(16)21(31-12-23(24,25)26)20-18(13)11-27(22(20)30)15-8-6-14(7-9-15)10-19(28)29/h2-9H,10-12H2,1H3,(H,28,29).
What are the key properties of 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid?
2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid has a molecular weight of 429.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid is sourced from PubChem (CID 58012490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).