2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol

C24H27F3O4 — CID 144960262

IUPAC2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
SMILESOCC1CC(O)CC(c2cc3c(c(Cc4ccc(OCC(F)(F)F)cc4)c2)CCC3)O1
InChIInChI=1S/C24H27F3O4/c25-24(26,27)14-30-20-6-4-15(5-7-20)8-17-10-18(9-16-2-1-3-22(16)17)23-12-19(29)11-21(13-28)31-23/h4-7,9-10,19,21,23,28-29H,1-3,8,11-14H2
InChIKeyMUYMZZGVMFBQTI-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.28
Rot. Bonds6

About 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol

2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol (PubChem CID 144960262) has the molecular formula C24H27F3O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
PubChem CID144960262
Molecular FormulaC24H27F3O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
SMILESOCC1CC(O)CC(c2cc3c(c(Cc4ccc(OCC(F)(F)F)cc4)c2)CCC3)O1
InChIInChI=1S/C24H27F3O4/c25-24(26,27)14-30-20-6-4-15(5-7-20)8-17-10-18(9-16-2-1-3-22(16)17)23-12-19(29)11-21(13-28)31-23/h4-7,9-10,19,21,23,28-29H,1-3,8,11-14H2
InChIKeyMUYMZZGVMFBQTI-UHFFFAOYSA-N
XLogP4.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-[(2,2-dimethyl-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123945451
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 155031713
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126607159
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 126554005
6-(hydroxymethyl)-2-[7-[(3-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4-diol
CID 123789280

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol (CID 144960262) is 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol is OCC1CC(O)CC(c2cc3c(c(Cc4ccc(OCC(F)(F)F)cc4)c2)CCC3)O1.
What is the InChIKey of 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol?
The InChIKey is MUYMZZGVMFBQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3O4/c25-24(26,27)14-30-20-6-4-15(5-7-20)8-17-10-18(9-16-2-1-3-22(16)17)23-12-19(29)11-21(13-28)31-23/h4-7,9-10,19,21,23,28-29H,1-3,8,11-14H2.
What are the key properties of 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol?
2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol has a molecular weight of 436.47 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[7-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-2,3-dihydro-1H-inden-5-yl]oxan-4-ol is sourced from PubChem (CID 144960262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).