2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol

C24H24F6O5S — CID 159652587

IUPAC2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol
SMILESCO.Cc1cccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S.CH4O/c1-13-3-2-4-18(20(13)21(32,22(24,25)26)23(27,28)29)19-7-14(12-34-19)11-33-17-6-5-15(9-30)16(8-17)10-31;1-2/h2-8,12,30-32H,9-11H2,1H3;2H,1H3
InChIKeyMRTMDSBVRYSLIM-UHFFFAOYSA-N
MW538.51 g/mol
LogP5.21
Rot. Bonds7

About 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol

2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol (PubChem CID 159652587) has the molecular formula C24H24F6O5S and a molecular weight of 538.51 g/mol. Its IUPAC name is 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol.

Molecular Properties

Compound Name2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol
PubChem CID159652587
Molecular FormulaC24H24F6O5S
Molecular Weight538.51 g/mol
Exact Mass538.12
IUPAC Name2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol
SMILESCO.Cc1cccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c1C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C23H20F6O4S.CH4O/c1-13-3-2-4-18(20(13)21(32,22(24,25)26)23(27,28)29)19-7-14(12-34-19)11-33-17-6-5-15(9-30)16(8-17)10-31;1-2/h2-8,12,30-32H,9-11H2,1H3;2H,1H3
InChIKeyMRTMDSBVRYSLIM-UHFFFAOYSA-N
XLogP5.21
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.51
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol 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

3-[4-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-3-methylphenyl]pentan-3-ol
CID 22606897
2-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-ethylphenyl]-3-propylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 11977557
3-[4-[5-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 22606957
4-[[4-(trifluoromethyl)phenoxy]methyl]-2-[4-(trifluoromethyl)phenyl]thiophene
CID 141057638
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
3-[4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]-2-methylphenyl]-3,5-dimethylphenyl]pentan-3-ol
CID 10182294
[2-fluoro-4-[(4-methylphenyl)methoxy]phenyl]methanol;methane
CID 158963086
1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
CID 87950408
7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
3-[4-[3-[[3,4-bis(hydroxymethyl)phenoxy]methyl]phenyl]-3-methylphenyl]pentan-1-ol
CID 70143317
[5-[(2-chloro-6-fluorophenyl)methoxy]-2-(2-methylpropyl)phenyl]methanol
CID 178141229
2-amino-2-[[2-[2-methyl-5-[[4-[2-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethylamino]methyl]propane-1,3-diol
CID 143974514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol?
The IUPAC name of 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol (CID 159652587) is 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol.
What is the SMILES notation for 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol?
The canonical SMILES for 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol is CO.Cc1cccc(-c2cc(COc3ccc(CO)c(CO)c3)cs2)c1C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol?
The InChIKey is MRTMDSBVRYSLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F6O4S.CH4O/c1-13-3-2-4-18(20(13)21(32,22(24,25)26)23(27,28)29)19-7-14(12-34-19)11-33-17-6-5-15(9-30)16(8-17)10-31;1-2/h2-8,12,30-32H,9-11H2,1H3;2H,1H3.
What are the key properties of 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol?
2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol has a molecular weight of 538.51 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[3,4-bis(hydroxymethyl)phenoxy]methyl]thiophen-2-yl]-6-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methanol is sourced from PubChem (CID 159652587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).