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

C26H24F3NO6 — CID 67088254

IUPAC2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2=O
InChIInChI=1S/C26H24F3NO6/c1-3-11-35-21-16-7-5-6-8-17(16)22(36-26(28)29)20-19(21)23(31)30(24(20)32)13-9-10-15(18(27)12-13)14(4-2)25(33)34/h5-10,12,14,24,26,32H,3-4,11H2,1-2H3,(H,33,34)
InChIKeyWLYBLASHGFYLAB-UHFFFAOYSA-N
MW503.47 g/mol
LogP5.60
Rot. Bonds9

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

2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid (PubChem CID 67088254) has the molecular formula C26H24F3NO6 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid
PubChem CID67088254
Molecular FormulaC26H24F3NO6
Molecular Weight503.47 g/mol
Exact Mass503.16
IUPAC Name2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid
SMILESCCCOc1c2c(c(OC(F)F)c3ccccc13)C(O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2=O
InChIInChI=1S/C26H24F3NO6/c1-3-11-35-21-16-7-5-6-8-17(16)22(36-26(28)29)20-19(21)23(31)30(24(20)32)13-9-10-15(18(27)12-13)14(4-2)25(33)34/h5-10,12,14,24,26,32H,3-4,11H2,1-2H3,(H,33,34)
InChIKeyWLYBLASHGFYLAB-UHFFFAOYSA-N
XLogP5.60
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid?
The IUPAC name of 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid (CID 67088254) is 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid.
What is the SMILES notation for 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid?
The canonical SMILES for 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid is CCCOc1c2c(c(OC(F)F)c3ccccc13)C(O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2=O.
What is the InChIKey of 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid?
The InChIKey is WLYBLASHGFYLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO6/c1-3-11-35-21-16-7-5-6-8-17(16)22(36-26(28)29)20-19(21)23(31)30(24(20)32)13-9-10-15(18(27)12-13)14(4-2)25(33)34/h5-10,12,14,24,26,32H,3-4,11H2,1-2H3,(H,33,34).
What are the key properties of 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid?
2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid has a molecular weight of 503.47 g/mol, XLogP of 5.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-(difluoromethoxy)-1-hydroxy-3-oxo-4-propoxy-1H-benzo[f]isoindol-2-yl]-2-fluorophenyl]butanoic acid is sourced from PubChem (CID 67088254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).