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

C26H26FNO5 — CID 67353872

IUPAC2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2
InChIInChI=1S/C26H26FNO5/c1-4-16(26(30)31)17-12-11-15(13-21(17)27)28-14-20-22(25(28)29)24(33-6-3)19-10-8-7-9-18(19)23(20)32-5-2/h7-13,16H,4-6,14H2,1-3H3,(H,30,31)
InChIKeyLHZJSSSSHRZXBP-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.51
Rot. Bonds8

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

2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid (PubChem CID 67353872) has the molecular formula C26H26FNO5 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
PubChem CID67353872
Molecular FormulaC26H26FNO5
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=O)O)c(F)c1)C2
InChIInChI=1S/C26H26FNO5/c1-4-16(26(30)31)17-12-11-15(13-21(17)27)28-14-20-22(25(28)29)24(33-6-3)19-10-8-7-9-18(19)23(20)32-5-2/h7-13,16H,4-6,14H2,1-3H3,(H,30,31)
InChIKeyLHZJSSSSHRZXBP-UHFFFAOYSA-N
XLogP5.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.51
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]butanoic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid (CID 67353872) is 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(C(CC)C(=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]butanoic acid?
The InChIKey is LHZJSSSSHRZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO5/c1-4-16(26(30)31)17-12-11-15(13-21(17)27)28-14-20-22(25(28)29)24(33-6-3)19-10-8-7-9-18(19)23(20)32-5-2/h7-13,16H,4-6,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid?
2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)-2-fluorophenyl]butanoic acid has a molecular weight of 451.49 g/mol, XLogP of 5.51, 8 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]butanoic acid is sourced from PubChem (CID 67353872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).