2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C26H24ClF3O5 — CID 123268965

IUPAC2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C26H24ClF3O5/c27-20-10-7-17(25-24(34)23(33)22(32)21(13-31)35-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(9-6-16)26(28,29)30/h1-10,12,21-25,31-34H,11,13H2
InChIKeyRJXVKKGPRGLSHU-UHFFFAOYSA-N
MW508.92 g/mol
LogP4.13
Rot. Bonds5

About 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123268965) has the molecular formula C26H24ClF3O5 and a molecular weight of 508.92 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123268965
Molecular FormulaC26H24ClF3O5
Molecular Weight508.92 g/mol
Exact Mass508.13
IUPAC Name2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C(O)C(O)C1O
InChIInChI=1S/C26H24ClF3O5/c27-20-10-7-17(25-24(34)23(33)22(32)21(13-31)35-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(9-6-16)26(28,29)30/h1-10,12,21-25,31-34H,11,13H2
InChIKeyRJXVKKGPRGLSHU-UHFFFAOYSA-N
XLogP4.13
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.92
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123268965) is 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1OC(c2ccc(Cl)c(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2)C(O)C(O)C1O.
What is the InChIKey of 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RJXVKKGPRGLSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClF3O5/c27-20-10-7-17(25-24(34)23(33)22(32)21(13-31)35-25)12-18(20)11-14-1-3-15(4-2-14)16-5-8-19(9-6-16)26(28,29)30/h1-10,12,21-25,31-34H,11,13H2.
What are the key properties of 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 508.92 g/mol, XLogP of 4.13, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123268965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).