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

C24H20F3NO6 — CID 67979227

IUPAC2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O
InChIInChI=1S/C24H20F3NO6/c1-2-9-33-20-13-5-3-4-6-14(13)21(34-24(26)27)19-18(20)22(31)28(23(19)32)16-8-7-12(10-15(16)25)11-17(29)30/h3-8,10,22,24,31H,2,9,11H2,1H3,(H,29,30)
InChIKeyMIZQYQTWYUWGAZ-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.65
Rot. Bonds8

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

2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (PubChem CID 67979227) has the molecular formula C24H20F3NO6 and a molecular weight of 475.42 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
PubChem CID67979227
Molecular FormulaC24H20F3NO6
Molecular Weight475.42 g/mol
Exact Mass475.12
IUPAC Name2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O
InChIInChI=1S/C24H20F3NO6/c1-2-9-33-20-13-5-3-4-6-14(13)21(34-24(26)27)19-18(20)22(31)28(23(19)32)16-8-7-12(10-15(16)25)11-17(29)30/h3-8,10,22,24,31H,2,9,11H2,1H3,(H,29,30)
InChIKeyMIZQYQTWYUWGAZ-UHFFFAOYSA-N
XLogP4.65
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.65
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)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid (CID 67979227) is 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is CCCOc1c2c(c(OC(F)F)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)cc1F)C2O.
What is the InChIKey of 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
The InChIKey is MIZQYQTWYUWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO6/c1-2-9-33-20-13-5-3-4-6-14(13)21(34-24(26)27)19-18(20)22(31)28(23(19)32)16-8-7-12(10-15(16)25)11-17(29)30/h3-8,10,22,24,31H,2,9,11H2,1H3,(H,29,30).
What are the key properties of 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid?
2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid has a molecular weight of 475.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 67979227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).