ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate

C24H22FNO5 — CID 123842977

IUPACethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc3c(O)c4ccccc4c(OCC)c3c2O)c(F)c1
InChIInChI=1S/C24H22FNO5/c1-3-30-20(27)12-14-9-10-19(18(25)11-14)26-13-17-21(24(26)29)23(31-4-2)16-8-6-5-7-15(16)22(17)28/h5-11,13,28-29H,3-4,12H2,1-2H3
InChIKeyHMMOSQJRXIPRFA-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.84
Rot. Bonds6

About ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate

ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate (PubChem CID 123842977) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
PubChem CID123842977
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Nameethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(-n2cc3c(O)c4ccccc4c(OCC)c3c2O)c(F)c1
InChIInChI=1S/C24H22FNO5/c1-3-30-20(27)12-14-9-10-19(18(25)11-14)26-13-17-21(24(26)29)23(31-4-2)16-8-6-5-7-15(16)22(17)28/h5-11,13,28-29H,3-4,12H2,1-2H3
InChIKeyHMMOSQJRXIPRFA-UHFFFAOYSA-N
XLogP4.84
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-(4,9-diethoxy-3-hydroxybenzo[f]isoindol-2-yl)phenyl]acetate
CID 91421872
ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 67889654
ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 59243483
2-[3-bromo-4-(3-hydroxy-4,9-dipropoxybenzo[f]isoindol-2-yl)phenyl]acetic acid
CID 91598460
ethyl 2-[4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 58012511
ethyl 2-[4-[4-ethoxy-1-hydroxy-3-oxo-9-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 58012478
ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 58399572
tert-butyl 4-[4-(2-ethoxy-2-oxoethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 171598712
ethyl 2-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)acetate
CID 178032262
2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetic acid;ethyl 2-[3-chloro-4-[9-ethoxy-1,3-dioxo-4-(2,2,2-trifluoroethoxy)benzo[f]isoindol-2-yl]phenyl]acetate
CID 159017944
ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
CID 25179836
ethyl 2-[3-chloro-4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate;ethyl 2-[3-chloro-4-[9-(2,2-difluoroethoxy)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 86640085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate (CID 123842977) is ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate is CCOC(=O)Cc1ccc(-n2cc3c(O)c4ccccc4c(OCC)c3c2O)c(F)c1.
What is the InChIKey of ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The InChIKey is HMMOSQJRXIPRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c1-3-30-20(27)12-14-9-10-19(18(25)11-14)26-13-17-21(24(26)29)23(31-4-2)16-8-6-5-7-15(16)22(17)28/h5-11,13,28-29H,3-4,12H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate has a molecular weight of 423.44 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate is sourced from PubChem (CID 123842977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).