ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate

C27H28FNO4 — CID 67889654

IUPACethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
SMILESCCCc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)OCC)cc1F)C2=O
InChIInChI=1S/C27H28FNO4/c1-4-9-19-18-10-7-8-11-20(18)26(33-6-3)21-16-29(27(31)25(19)21)23-13-12-17(14-22(23)28)15-24(30)32-5-2/h7-8,10-14H,4-6,9,15-16H2,1-3H3
InChIKeyKKUXHHLEQCSYBR-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.60
Rot. Bonds8

About ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate

ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate (PubChem CID 67889654) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
PubChem CID67889654
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Nameethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
SMILESCCCc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)OCC)cc1F)C2=O
InChIInChI=1S/C27H28FNO4/c1-4-9-19-18-10-7-8-11-20(18)26(33-6-3)21-16-29(27(31)25(19)21)23-13-12-17(14-22(23)28)15-24(30)32-5-2/h7-8,10-14H,4-6,9,15-16H2,1-3H3
InChIKeyKKUXHHLEQCSYBR-UHFFFAOYSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
CID 59243483
2-[3-fluoro-4-[1-oxo-9-propyl-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 70849288
2-[3-fluoro-4-(1-oxo-9-pentyl-4-propoxy-3H-benzo[f]isoindol-2-yl)phenyl]acetic acid
CID 67889680
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
2-[4-[4-(difluoromethoxy)-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
CID 24738878
ethyl 2-[4-(3-oxo-4,9-dipropoxy-1H-benzo[f]isoindol-2-yl)phenyl]acetate
CID 91538362
2-[4-[9-(2,2-difluoroethyl)-4-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetaldehyde
CID 88867516
2-[3-fluoro-4-[3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24739206
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-[4-(4-ethoxy-3,9-dihydroxybenzo[f]isoindol-2-yl)-3-fluorophenyl]acetate
CID 123842977
2-[3-chloro-4-[9-ethoxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 24760119

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate (CID 67889654) is ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate is CCCc1c2c(c(OCC)c3ccccc13)CN(c1ccc(CC(=O)OCC)cc1F)C2=O.
What is the InChIKey of ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
The InChIKey is KKUXHHLEQCSYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-4-9-19-18-10-7-8-11-20(18)26(33-6-3)21-16-29(27(31)25(19)21)23-13-12-17(14-22(23)28)15-24(30)32-5-2/h7-8,10-14H,4-6,9,15-16H2,1-3H3.
What are the key properties of ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate?
ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate has a molecular weight of 449.52 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-ethoxy-1-oxo-9-propyl-3H-benzo[f]isoindol-2-yl)-3-fluorophenyl]acetate is sourced from PubChem (CID 67889654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).