[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol

C31H22F8O4 — CID 10348764

IUPAC[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol
SMILESCC1(C)OC(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)C(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C31H22F8O4/c1-29(2)42-27(30(40,15-3-19(32)11-20(33)4-15)16-5-21(34)12-22(35)6-16)28(43-29)31(41,17-7-23(36)13-24(37)8-17)18-9-25(38)14-26(39)10-18/h3-14,27-28,40-41H,1-2H3
InChIKeyIVUMZSNDAGNRRD-UHFFFAOYSA-N
MW610.50 g/mol
LogP6.49
Rot. Bonds6

About [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol

[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol (PubChem CID 10348764) has the molecular formula C31H22F8O4 and a molecular weight of 610.50 g/mol. Its IUPAC name is [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol.

Molecular Properties

Compound Name[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol
PubChem CID10348764
Molecular FormulaC31H22F8O4
Molecular Weight610.50 g/mol
Exact Mass610.14
IUPAC Name[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol
SMILESCC1(C)OC(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)C(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)O1
InChIInChI=1S/C31H22F8O4/c1-29(2)42-27(30(40,15-3-19(32)11-20(33)4-15)16-5-21(34)12-22(35)6-16)28(43-29)31(41,17-7-23(36)13-24(37)8-17)18-9-25(38)14-26(39)10-18/h3-14,27-28,40-41H,1-2H3
InChIKeyIVUMZSNDAGNRRD-UHFFFAOYSA-N
XLogP6.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.50
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol?
The IUPAC name of [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol (CID 10348764) is [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol.
What is the SMILES notation for [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol?
The canonical SMILES for [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol is CC1(C)OC(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)C(C(O)(c2cc(F)cc(F)c2)c2cc(F)cc(F)c2)O1.
What is the InChIKey of [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol?
The InChIKey is IVUMZSNDAGNRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F8O4/c1-29(2)42-27(30(40,15-3-19(32)11-20(33)4-15)16-5-21(34)12-22(35)6-16)28(43-29)31(41,17-7-23(36)13-24(37)8-17)18-9-25(38)14-26(39)10-18/h3-14,27-28,40-41H,1-2H3.
What are the key properties of [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol?
[5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol has a molecular weight of 610.50 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[bis(3,5-difluorophenyl)-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-bis(3,5-difluorophenyl)methanol is sourced from PubChem (CID 10348764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).