2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid

C24H22FNO5 — CID 91006952

IUPAC2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2ccc(F)cc2c(OCC)c2c(O)n(-c3ccc(CC(=O)O)cc3)cc12
InChIInChI=1S/C24H22FNO5/c1-3-30-22-17-10-7-15(25)12-18(17)23(31-4-2)21-19(22)13-26(24(21)29)16-8-5-14(6-9-16)11-20(27)28/h5-10,12-13,29H,3-4,11H2,1-2H3,(H,27,28)
InChIKeySFJWQGIKUPLGQV-UHFFFAOYSA-N
MW423.44 g/mol
LogP5.05
Rot. Bonds7

About 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid

2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid (PubChem CID 91006952) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid
PubChem CID91006952
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Name2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid
SMILESCCOc1c2ccc(F)cc2c(OCC)c2c(O)n(-c3ccc(CC(=O)O)cc3)cc12
InChIInChI=1S/C24H22FNO5/c1-3-30-22-17-10-7-15(25)12-18(17)23(31-4-2)21-19(22)13-26(24(21)29)16-8-5-14(6-9-16)11-20(27)28/h5-10,12-13,29H,3-4,11H2,1-2H3,(H,27,28)
InChIKeySFJWQGIKUPLGQV-UHFFFAOYSA-N
XLogP5.05
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The IUPAC name of 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid (CID 91006952) is 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid is CCOc1c2ccc(F)cc2c(OCC)c2c(O)n(-c3ccc(CC(=O)O)cc3)cc12.
What is the InChIKey of 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
The InChIKey is SFJWQGIKUPLGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-3-30-22-17-10-7-15(25)12-18(17)23(31-4-2)21-19(22)13-26(24(21)29)16-8-5-14(6-9-16)11-20(27)28/h5-10,12-13,29H,3-4,11H2,1-2H3,(H,27,28).
What are the key properties of 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid?
2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid has a molecular weight of 423.44 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,9-diethoxy-6-fluoro-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetic acid is sourced from PubChem (CID 91006952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).