(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol

C18H14F4O5S — CID 162573243

IUPAC(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
SMILESCc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2/C(=C\O)CC3O)c1
InChIInChI=1S/C18H14F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7-8,13,23-24H,6H2,1H3/b10-8-
InChIKeyMUAIUIVENZGGOR-NTMALXAHSA-N
MW418.36 g/mol
LogP4.56
Rot. Bonds3

About (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol

(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol (PubChem CID 162573243) has the molecular formula C18H14F4O5S and a molecular weight of 418.36 g/mol. Its IUPAC name is (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol.

Molecular Properties

Compound Name(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
PubChem CID162573243
Molecular FormulaC18H14F4O5S
Molecular Weight418.36 g/mol
Exact Mass418.05
IUPAC Name(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol
SMILESCc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2/C(=C\O)CC3O)c1
InChIInChI=1S/C18H14F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7-8,13,23-24H,6H2,1H3/b10-8-
InChIKeyMUAIUIVENZGGOR-NTMALXAHSA-N
XLogP4.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.36
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 153176692
4-(3-chloro-5-fluorophenoxy)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 123784434
(1S)-4-(3-chloro-5-fluorophenoxy)-3-(hydroxymethyl)-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-1-ol
CID 121269854
3-[[(3S)-3-amino-1-hydroxy-7-(trifluoromethylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638150
3-[[2,2-difluoro-1-(2-hydroxyethylamino)-7-(trifluoromethylsulfonyl)-1,3-dihydroinden-4-yl]oxy]-5-fluorobenzonitrile
CID 138638072
7-(difluoromethylsulfonyl)-4-(3-fluoro-5-methoxyphenoxy)-2,3-dihydro-1H-inden-1-ol
CID 123615579
(1R,2S)-7-(difluoromethylsulfonyl)-4-(3,5-difluorophenoxy)-2,3-dihydro-1H-indene-1,2-diol
CID 122506320
methyl 3-[3-(3-cyano-5-fluorophenoxy)-2-methyl-6-(trifluoromethylsulfonyl)phenyl]prop-2-enoate
CID 123401438
2-bromo-3-(3-chloro-5-fluorophenoxy)-6-(trifluoromethylsulfonyl)benzoic acid
CID 177084704
2-[7-ethylsulfonyl-2-fluoro-4-(3-fluoro-5-methylphenoxy)-2-methyl-1,3-dihydroinden-1-yl]-N-methylethanamine
CID 123572611
(S)-N-[4-(3-cyano-5-fluorophenoxy)-2-fluoro-7-(trifluoromethylsulfonyl)-2,3-dihydroindol-1-yl]-2-methylpropane-2-sulfinamide
CID 150845099
7-(3,5-difluorophenoxy)-2-fluoro-3-hydroxy-N,2-dimethyl-1,3-dihydroindene-4-sulfonamide
CID 123973481

Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol?
The IUPAC name of (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol (CID 162573243) is (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol.
What is the SMILES notation for (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol?
The canonical SMILES for (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol is Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2/C(=C\O)CC3O)c1.
What is the InChIKey of (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol?
The InChIKey is MUAIUIVENZGGOR-NTMALXAHSA-N. The full InChI is InChI=1S/C18H14F4O5S/c1-9-4-11(19)7-12(5-9)27-14-2-3-15(28(25,26)18(20,21)22)17-13(24)6-10(8-23)16(14)17/h2-5,7-8,13,23-24H,6H2,1H3/b10-8-.
What are the key properties of (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol?
(3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol has a molecular weight of 418.36 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(3-fluoro-5-methylphenoxy)-3-(hydroxymethylidene)-7-(trifluoromethylsulfonyl)-1,2-dihydroinden-1-ol is sourced from PubChem (CID 162573243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).