2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid

C24H22FNO5 — CID 16678098

IUPAC2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIInChI=1S/C24H22FNO5/c1-3-30-22-16-7-5-6-8-17(16)23(31-4-2)21-18(22)13-26(24(21)29)15-10-9-14(11-20(27)28)19(25)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyYJEFCZJZEASKIO-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.56
Rot. Bonds7

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

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid (PubChem CID 16678098) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
PubChem CID16678098
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2
InChIInChI=1S/C24H22FNO5/c1-3-30-22-16-7-5-6-8-17(16)23(31-4-2)21-18(22)13-26(24(21)29)15-10-9-14(11-20(27)28)19(25)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,27,28)
InChIKeyYJEFCZJZEASKIO-UHFFFAOYSA-N
XLogP4.56
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid (CID 16678098) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2.
What is the InChIKey of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid?
The InChIKey is YJEFCZJZEASKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-3-30-22-16-7-5-6-8-17(16)23(31-4-2)21-18(22)13-26(24(21)29)15-10-9-14(11-20(27)28)19(25)12-15/h5-10,12H,3-4,11,13H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid?
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid has a molecular weight of 423.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]acetic acid is sourced from PubChem (CID 16678098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).