2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid

C23H18F3NO6 — CID 67979241

IUPAC2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O
InChIInChI=1S/C23H18F3NO6/c1-2-32-19-12-5-3-4-6-13(12)20(33-23(25)26)18-17(19)21(30)27(22(18)31)15-8-7-11(9-14(15)24)10-16(28)29/h3-9,21,23,30H,2,10H2,1H3,(H,28,29)
InChIKeyVCLUGNXHKSETPX-UHFFFAOYSA-N
MW461.39 g/mol
LogP4.26
Rot. Bonds7

About 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid

2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (PubChem CID 67979241) has the molecular formula C23H18F3NO6 and a molecular weight of 461.39 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
PubChem CID67979241
Molecular FormulaC23H18F3NO6
Molecular Weight461.39 g/mol
Exact Mass461.11
IUPAC Name2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O
InChIInChI=1S/C23H18F3NO6/c1-2-32-19-12-5-3-4-6-13(12)20(33-23(25)26)18-17(19)21(30)27(22(18)31)15-8-7-11(9-14(15)24)10-16(28)29/h3-9,21,23,30H,2,10H2,1H3,(H,28,29)
InChIKeyVCLUGNXHKSETPX-UHFFFAOYSA-N
XLogP4.26
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (CID 67979241) is 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is CCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The InChIKey is VCLUGNXHKSETPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO6/c1-2-32-19-12-5-3-4-6-13(12)20(33-23(25)26)18-17(19)21(30)27(22(18)31)15-8-7-11(9-14(15)24)10-16(28)29/h3-9,21,23,30H,2,10H2,1H3,(H,28,29).
What are the key properties of 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid has a molecular weight of 461.39 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 67979241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).