ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate

C28H30FNO6 — CID 58399572

IUPACethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2O)c(F)c1
InChIInChI=1S/C28H30FNO6/c1-6-34-22(31)14-17-11-12-21(20(29)13-17)30-27(32)23-24(28(30)33)26(36-16(4)5)19-10-8-7-9-18(19)25(23)35-15(2)3/h7-13,15-16,27,32H,6,14H2,1-5H3
InChIKeyVKNRIYUXUVQFQV-UHFFFAOYSA-N
MW495.55 g/mol
LogP5.31
Rot. Bonds8

About ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate

ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate (PubChem CID 58399572) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
PubChem CID58399572
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Nameethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2O)c(F)c1
InChIInChI=1S/C28H30FNO6/c1-6-34-22(31)14-17-11-12-21(20(29)13-17)30-27(32)23-24(28(30)33)26(36-16(4)5)19-10-8-7-9-18(19)25(23)35-15(2)3/h7-13,15-16,27,32H,6,14H2,1-5H3
InChIKeyVKNRIYUXUVQFQV-UHFFFAOYSA-N
XLogP5.31
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The IUPAC name of 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) is ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OC(C)C)C2O)c(F)c1.
What is the InChIKey of ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
The InChIKey is VKNRIYUXUVQFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-6-34-22(31)14-17-11-12-21(20(29)13-17)30-27(32)23-24(28(30)33)26(36-16(4)5)19-10-8-7-9-18(19)25(23)35-15(2)3/h7-13,15-16,27,32H,6,14H2,1-5H3.
What are the key properties of ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate?
ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate has a molecular weight of 495.55 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-fluoro-4-[1-hydroxy-3-oxo-4,9-di(propan-2-yloxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetate is sourced from PubChem (CID 58399572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).