3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one

C24H20F3NO4 — CID 58012487

IUPAC3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one
SMILESCC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3C)C2O)cc1
InChIInChI=1S/C24H20F3NO4/c1-13(29)11-15-7-9-16(10-8-15)28-22(30)19-14(2)17-5-3-4-6-18(17)21(20(19)23(28)31)32-12-24(25,26)27/h3-10,23,31H,11-12H2,1-2H3
InChIKeyZTVVNEHVAVDQSF-UHFFFAOYSA-N
MW443.42 g/mol
LogP4.87
Rot. Bonds5

About 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one

3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one (PubChem CID 58012487) has the molecular formula C24H20F3NO4 and a molecular weight of 443.42 g/mol. Its IUPAC name is 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one
PubChem CID58012487
Molecular FormulaC24H20F3NO4
Molecular Weight443.42 g/mol
Exact Mass443.13
IUPAC Name3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one
SMILESCC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3C)C2O)cc1
InChIInChI=1S/C24H20F3NO4/c1-13(29)11-15-7-9-16(10-8-15)28-22(30)19-14(2)17-5-3-4-6-18(17)21(20(19)23(28)31)32-12-24(25,26)27/h3-10,23,31H,11-12H2,1-2H3
InChIKeyZTVVNEHVAVDQSF-UHFFFAOYSA-N
XLogP4.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
4,9-dimethyl-2-[4-(2-oxopropyl)phenyl]benzo[f]isoindole-1,3-dione
CID 58012501
2-[4-[9-methyl-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]acetic acid
CID 58012490
2-[3-chloro-4-[9-ethoxy-1-hydroxy-3-oxo-4-(2,2,2-trifluoroethoxy)-1H-benzo[f]isoindol-2-yl]phenyl]butanoic acid
CID 87387761
N-[4-[6-hydroxy-8-oxo-5,9-bis(2,2,2-trifluoroethoxy)-6H-pyrrolo[3,4-g]quinolin-7-yl]-3-methylphenyl]methanesulfonamide
CID 154067409
ethyl 2-[4-(4-chloro-1-hydroxy-3-oxo-7-phenylmethoxy-1H-isoindol-2-yl)phenyl]acetate
CID 59549944
2-[4-[4-(difluoromethoxy)-9-ethoxy-1-hydroxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
CID 67979241
2-[4-[4-(difluoromethoxy)-1-hydroxy-3-oxo-9-propoxy-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetic acid
CID 67979227
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
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-ethoxy-3-oxo-1-(2-oxoethenyl)-9-propyl-1H-benzo[f]isoindol-2-yl]phenyl]acetate
CID 143759231

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one?
The IUPAC name of 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one (CID 58012487) is 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one.
What is the SMILES notation for 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one?
The canonical SMILES for 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one is CC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)(F)F)c4ccccc4c3C)C2O)cc1.
What is the InChIKey of 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one?
The InChIKey is ZTVVNEHVAVDQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO4/c1-13(29)11-15-7-9-16(10-8-15)28-22(30)19-14(2)17-5-3-4-6-18(17)21(20(19)23(28)31)32-12-24(25,26)27/h3-10,23,31H,11-12H2,1-2H3.
What are the key properties of 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one?
3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one has a molecular weight of 443.42 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-9-methyl-2-[4-(2-oxopropyl)phenyl]-4-(2,2,2-trifluoroethoxy)-3H-benzo[f]isoindol-1-one is sourced from PubChem (CID 58012487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).