6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane

C24H25F3O4 — CID 143728577

IUPAC6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane
SMILESC.CC1COc2cc(C3COC(C4=Cc5cc(F)cc(F)c5OC4)OC3)c(F)cc2C1
InChIInChI=1S/C23H21F3O4.CH4/c1-12-2-13-5-19(25)18(7-21(13)27-8-12)16-10-29-23(30-11-16)15-3-14-4-17(24)6-20(26)22(14)28-9-15;/h3-7,12,16,23H,2,8-11H2,1H3;1H4
InChIKeyNOHKXIGTZWMFCN-UHFFFAOYSA-N
MW434.45 g/mol
LogP5.24
Rot. Bonds2

About 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane

6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane (PubChem CID 143728577) has the molecular formula C24H25F3O4 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane.

Molecular Properties

Compound Name6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane
PubChem CID143728577
Molecular FormulaC24H25F3O4
Molecular Weight434.45 g/mol
Exact Mass434.17
IUPAC Name6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane
SMILESC.CC1COc2cc(C3COC(C4=Cc5cc(F)cc(F)c5OC4)OC3)c(F)cc2C1
InChIInChI=1S/C23H21F3O4.CH4/c1-12-2-13-5-19(25)18(7-21(13)27-8-12)16-10-29-23(30-11-16)15-3-14-4-17(24)6-20(26)22(14)28-9-15;/h3-7,12,16,23H,2,8-11H2,1H3;1H4
InChIKeyNOHKXIGTZWMFCN-UHFFFAOYSA-N
XLogP5.24
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.45
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane?
The IUPAC name of 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane (CID 143728577) is 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane.
What is the SMILES notation for 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane?
The canonical SMILES for 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane is C.CC1COc2cc(C3COC(C4=Cc5cc(F)cc(F)c5OC4)OC3)c(F)cc2C1.
What is the InChIKey of 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane?
The InChIKey is NOHKXIGTZWMFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4.CH4/c1-12-2-13-5-19(25)18(7-21(13)27-8-12)16-10-29-23(30-11-16)15-3-14-4-17(24)6-20(26)22(14)28-9-15;/h3-7,12,16,23H,2,8-11H2,1H3;1H4.
What are the key properties of 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane?
6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane has a molecular weight of 434.45 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3-[5-(6-fluoro-3-methyl-3,4-dihydro-2H-chromen-7-yl)-1,3-dioxan-2-yl]-2H-chromene;methane is sourced from PubChem (CID 143728577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).