3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol

C26H29FO4 — CID 19925871

IUPAC3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol
SMILESOC(COCc1ccccc1)C(F)CC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29FO4/c27-24(25(28)20-29-17-21-10-4-1-5-11-21)16-26(30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26,28H,16-20H2
InChIKeyNGXYOHJVNCJARM-UHFFFAOYSA-N
MW424.51 g/mol
LogP5.05
Rot. Bonds13

About 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol

3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol (PubChem CID 19925871) has the molecular formula C26H29FO4 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol.

Molecular Properties

Compound Name3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol
PubChem CID19925871
Molecular FormulaC26H29FO4
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol
SMILESOC(COCc1ccccc1)C(F)CC(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C26H29FO4/c27-24(25(28)20-29-17-21-10-4-1-5-11-21)16-26(30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26,28H,16-20H2
InChIKeyNGXYOHJVNCJARM-UHFFFAOYSA-N
XLogP5.05
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-1,1,5-tris(phenylmethoxy)pentan-3-ol
CID 19925874
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(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)-2,4-bis(phenylmethoxy)butane-1,3-diol
CID 14303090
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
(2S,3S,4R)-3,5-bis(phenylmethoxy)pentane-1,2,4-triol
CID 101350837
(2R,3R,4R,5R)-2,4,5-trifluoro-1,6-bis(phenylmethoxy)hexan-3-ol
CID 15965591
(2R,3S,4R)-5,5-bis(benzylsulfanyl)-1,3,4-tris(phenylmethoxy)pentan-2-ol
CID 10580114
(2R,3R,4R)-4-fluoro-5-imino-1,3-bis(phenylmethoxy)pentan-2-ol
CID 146406666
2-phenylmethoxyethane-1,1-diol
CID 59866645
(2S,3S)-3-bromo-1,4-bis(phenylmethoxy)butan-2-ol
CID 101083353

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol?
The IUPAC name of 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol (CID 19925871) is 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol.
What is the SMILES notation for 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol?
The canonical SMILES for 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol is OC(COCc1ccccc1)C(F)CC(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol?
The InChIKey is NGXYOHJVNCJARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FO4/c27-24(25(28)20-29-17-21-10-4-1-5-11-21)16-26(30-18-22-12-6-2-7-13-22)31-19-23-14-8-3-9-15-23/h1-15,24-26,28H,16-20H2.
What are the key properties of 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol?
3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol has a molecular weight of 424.51 g/mol, XLogP of 5.05, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1,5,5-tris(phenylmethoxy)pentan-2-ol is sourced from PubChem (CID 19925871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).