2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol

C25H24F6O4S — CID 157458341

IUPAC2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESCCc1cccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c1C(O)(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6O4S/c1-3-14-5-4-6-18(21(14)23(34,25(29,30)31)13-24(26,27)28)20-10-19(35-2)22(36-20)15-7-8-16(11-32)17(9-15)12-33/h4-10,32-34H,3,11-13H2,1-2H3
InChIKeyZFOZCUYMOUZPHF-UHFFFAOYSA-N
MW534.52 g/mol
LogP6.34
Rot. Bonds8

About 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol

2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol (PubChem CID 157458341) has the molecular formula C25H24F6O4S and a molecular weight of 534.52 g/mol. Its IUPAC name is 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol.

Molecular Properties

Compound Name2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol
PubChem CID157458341
Molecular FormulaC25H24F6O4S
Molecular Weight534.52 g/mol
Exact Mass534.13
IUPAC Name2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol
SMILESCCc1cccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c1C(O)(CC(F)(F)F)C(F)(F)F
InChIInChI=1S/C25H24F6O4S/c1-3-14-5-4-6-18(21(14)23(34,25(29,30)31)13-24(26,27)28)20-10-19(35-2)22(36-20)15-7-8-16(11-32)17(9-15)12-33/h4-10,32-34H,3,11-13H2,1-2H3
InChIKeyZFOZCUYMOUZPHF-UHFFFAOYSA-N
XLogP6.34
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol?
The IUPAC name of 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol (CID 157458341) is 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol.
What is the SMILES notation for 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol?
The canonical SMILES for 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol is CCc1cccc(-c2cc(OC)c(-c3ccc(CO)c(CO)c3)s2)c1C(O)(CC(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol?
The InChIKey is ZFOZCUYMOUZPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F6O4S/c1-3-14-5-4-6-18(21(14)23(34,25(29,30)31)13-24(26,27)28)20-10-19(35-2)22(36-20)15-7-8-16(11-32)17(9-15)12-33/h4-10,32-34H,3,11-13H2,1-2H3.
What are the key properties of 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol?
2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol has a molecular weight of 534.52 g/mol, XLogP of 6.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[3,4-bis(hydroxymethyl)phenyl]-4-methoxythiophen-2-yl]-6-ethylphenyl]-1,1,1,4,4,4-hexafluorobutan-2-ol is sourced from PubChem (CID 157458341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).