2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol

C24H25FO5 — CID 70428683

IUPAC2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
SMILESOc1cccc(OC(COCc2ccccc2)C(O)COCc2ccccc2)c1F
InChIInChI=1S/C24H25FO5/c25-24-20(26)12-7-13-22(24)30-23(17-29-15-19-10-5-2-6-11-19)21(27)16-28-14-18-8-3-1-4-9-18/h1-13,21,23,26-27H,14-17H2
InChIKeyNACJMZUZVZXYJJ-UHFFFAOYSA-N
MW412.46 g/mol
LogP4.07
Rot. Bonds11

About 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol

2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol (PubChem CID 70428683) has the molecular formula C24H25FO5 and a molecular weight of 412.46 g/mol. Its IUPAC name is 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol.

Molecular Properties

Compound Name2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
PubChem CID70428683
Molecular FormulaC24H25FO5
Molecular Weight412.46 g/mol
Exact Mass412.17
IUPAC Name2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
SMILESOc1cccc(OC(COCc2ccccc2)C(O)COCc2ccccc2)c1F
InChIInChI=1S/C24H25FO5/c25-24-20(26)12-7-13-22(24)30-23(17-29-15-19-10-5-2-6-11-19)21(27)16-28-14-18-8-3-1-4-9-18/h1-13,21,23,26-27H,14-17H2
InChIKeyNACJMZUZVZXYJJ-UHFFFAOYSA-N
XLogP4.07
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
CID 10644340
2-fluoro-6-[(2R)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol
CID 57270167
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S,3S)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
2,5-bis[(4-fluorophenyl)methoxy]-1,6-bis(phenylmethoxy)hexane-3,4-diol
CID 18358352
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
(2R,3S)-3-(3-hydroxypropoxy)-1,4-bis(phenylmethoxy)butan-2-ol
CID 121493935
(2R,3R,4R,5R)-1,3,4,6-tetrakis(phenylmethoxy)hexane-2,5-diol
CID 15673926
(2R,3S)-3-amino-1,4-bis(phenylmethoxy)butan-2-ol
CID 10881156
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol?
The IUPAC name of 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol (CID 70428683) is 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol.
What is the SMILES notation for 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol?
The canonical SMILES for 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol is Oc1cccc(OC(COCc2ccccc2)C(O)COCc2ccccc2)c1F.
What is the InChIKey of 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol?
The InChIKey is NACJMZUZVZXYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FO5/c25-24-20(26)12-7-13-22(24)30-23(17-29-15-19-10-5-2-6-11-19)21(27)16-28-14-18-8-3-1-4-9-18/h1-13,21,23,26-27H,14-17H2.
What are the key properties of 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol?
2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol has a molecular weight of 412.46 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl]oxyphenol is sourced from PubChem (CID 70428683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).