4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one

C25H19F2NO4 — CID 123545873

IUPAC4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one
SMILESCC(C=C(C(=O)c1c(O)cccc1F)c1cccc(F)c1)n1c(O)c2ccccc2c1O
InChIInChI=1S/C25H19F2NO4/c1-14(28-24(31)17-8-2-3-9-18(17)25(28)32)12-19(15-6-4-7-16(26)13-15)23(30)22-20(27)10-5-11-21(22)29/h2-14,29,31-32H,1H3
InChIKeyVWTLXSKXMIATMD-UHFFFAOYSA-N
MW435.43 g/mol
LogP5.56
Rot. Bonds5

About 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one

4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one (PubChem CID 123545873) has the molecular formula C25H19F2NO4 and a molecular weight of 435.43 g/mol. Its IUPAC name is 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one.

Molecular Properties

Compound Name4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one
PubChem CID123545873
Molecular FormulaC25H19F2NO4
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Name4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one
SMILESCC(C=C(C(=O)c1c(O)cccc1F)c1cccc(F)c1)n1c(O)c2ccccc2c1O
InChIInChI=1S/C25H19F2NO4/c1-14(28-24(31)17-8-2-3-9-18(17)25(28)32)12-19(15-6-4-7-16(26)13-15)23(30)22-20(27)10-5-11-21(22)29/h2-14,29,31-32H,1H3
InChIKeyVWTLXSKXMIATMD-UHFFFAOYSA-N
XLogP5.56
TPSA82.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.43
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-[(4-Fluorophenyl)methyl]-4,9-dihydroxy-benzo[f]isoindole-1,3-dione
CID 135405807
JWH 073 2-hydroxyindole metabolite
CID 53394098
JWH 018 2-hydroxyindole metabolite
CID 53394445
(e)-3-(9-Ethyl-9h-carbazol-3-yl)-1-(5-fluoro-2-hydroxyphenyl)prop-2-en-1-one
CID 129886244
(2E,4E)-5-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-1-(2-hydroxyphenyl)penta-2,4-dien-1-one
CID 139200188
[1-[4-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53755790
[1-[4-(1,3-Dihydroxy-5-methyl-4,5,6,7-tetrahydroisoindol-2-yl)butyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 53940225
[1-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54155126
[1-[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54510248
[1-[5-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)pentyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 54569452
2-[4-[(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)methyl]piperidin-1-yl]-1-(4-fluorophenyl)ethanone
CID 91154426

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one?
The IUPAC name of 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one (CID 123545873) is 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one.
What is the SMILES notation for 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one?
The canonical SMILES for 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one is CC(C=C(C(=O)c1c(O)cccc1F)c1cccc(F)c1)n1c(O)c2ccccc2c1O.
What is the InChIKey of 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one?
The InChIKey is VWTLXSKXMIATMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2NO4/c1-14(28-24(31)17-8-2-3-9-18(17)25(28)32)12-19(15-6-4-7-16(26)13-15)23(30)22-20(27)10-5-11-21(22)29/h2-14,29,31-32H,1H3.
What are the key properties of 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one?
4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one has a molecular weight of 435.43 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dihydroxyisoindol-2-yl)-1-(2-fluoro-6-hydroxyphenyl)-2-(3-fluorophenyl)pent-2-en-1-one is sourced from PubChem (CID 123545873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).