(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane

C23H28ClF3O5 — CID 144812962

IUPAC(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
SMILESCC.CO[C@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)CC(O)CC(CO)O1
InChIInChI=1S/C21H22ClF3O5.C2H6/c1-28-20(11-16(27)10-18(12-26)29-20)15-4-7-19(22)14(9-15)8-13-2-5-17(6-3-13)30-21(23,24)25;1-2/h2-7,9,16,18,26-27H,8,10-12H2,1H3;1-2H3/t16?,18?,20-;/m1./s1
InChIKeyHEJOPXXZEDEYRP-JOPMJRLQSA-N
MW476.92 g/mol
LogP5.19
Rot. Bonds6

About (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane

(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane (PubChem CID 144812962) has the molecular formula C23H28ClF3O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
PubChem CID144812962
Molecular FormulaC23H28ClF3O5
Molecular Weight476.92 g/mol
Exact Mass476.16
IUPAC Name(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
SMILESCC.CO[C@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)CC(O)CC(CO)O1
InChIInChI=1S/C21H22ClF3O5.C2H6/c1-28-20(11-16(27)10-18(12-26)29-20)15-4-7-19(22)14(9-15)8-13-2-5-17(6-3-13)30-21(23,24)25;1-2/h2-7,9,16,18,26-27H,8,10-12H2,1H3;1-2H3/t16?,18?,20-;/m1./s1
InChIKeyHEJOPXXZEDEYRP-JOPMJRLQSA-N
XLogP5.19
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The IUPAC name of (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane (CID 144812962) is (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane.
What is the SMILES notation for (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The canonical SMILES for (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane is CC.CO[C@]1(c2ccc(Cl)c(Cc3ccc(OC(F)(F)F)cc3)c2)CC(O)CC(CO)O1.
What is the InChIKey of (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
The InChIKey is HEJOPXXZEDEYRP-JOPMJRLQSA-N. The full InChI is InChI=1S/C21H22ClF3O5.C2H6/c1-28-20(11-16(27)10-18(12-26)29-20)15-4-7-19(22)14(9-15)8-13-2-5-17(6-3-13)30-21(23,24)25;1-2/h2-7,9,16,18,26-27H,8,10-12H2,1H3;1-2H3/t16?,18?,20-;/m1./s1.
What are the key properties of (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane?
(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane has a molecular weight of 476.92 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane is sourced from PubChem (CID 144812962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).