acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol

C35H48F2O6 — CID 160809883

IUPACacetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol
SMILESCC(=O)O.CCCCCC[C@H](O)c1ccc(F)cc1O.CCCCCC[C@H](O)c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C20H25FO2.C13H19FO2.C2H4O2/c1-2-3-4-8-11-19(22)18-13-12-17(21)14-20(18)23-15-16-9-6-5-7-10-16;1-2-3-4-5-6-12(15)11-8-7-10(14)9-13(11)16;1-2(3)4/h5-7,9-10,12-14,19,22H,2-4,8,11,15H2,1H3;7-9,12,15-16H,2-6H2,1H3;1H3,(H,3,4)/t19-;12-;/m00./s1
InChIKeyVGBRLGQPJXJUEA-XEMAHLBNSA-N
MW602.76 g/mol
LogP9.03
Rot. Bonds15

About acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol

acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol (PubChem CID 160809883) has the molecular formula C35H48F2O6 and a molecular weight of 602.76 g/mol. Its IUPAC name is acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol.

Molecular Properties

Compound Nameacetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol
PubChem CID160809883
Molecular FormulaC35H48F2O6
Molecular Weight602.76 g/mol
Exact Mass602.34
IUPAC Nameacetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol
SMILESCC(=O)O.CCCCCC[C@H](O)c1ccc(F)cc1O.CCCCCC[C@H](O)c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C20H25FO2.C13H19FO2.C2H4O2/c1-2-3-4-8-11-19(22)18-13-12-17(21)14-20(18)23-15-16-9-6-5-7-10-16;1-2-3-4-5-6-12(15)11-8-7-10(14)9-13(11)16;1-2(3)4/h5-7,9-10,12-14,19,22H,2-4,8,11,15H2,1H3;7-9,12,15-16H,2-6H2,1H3;1H3,(H,3,4)/t19-;12-;/m00./s1
InChIKeyVGBRLGQPJXJUEA-XEMAHLBNSA-N
XLogP9.03
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol with MolForge

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Related Compounds

(1R)-2-bromo-1-(4-fluoro-2-phenylmethoxyphenyl)ethanol
CID 138485730
1-(5-fluoro-2-phenylmethoxyphenyl)pentane-1,3-diol
CID 118142400
benzyl 2-decyldodecanoate
CID 129279401
1-(2-propoxyphenyl)heptan-1-ol
CID 113438141
(2S)-5-(4-fluoro-2-phenylmethoxyphenyl)pentan-2-ol
CID 173039005
(E)-1-[3,4-bis(phenylmethoxy)phenyl]non-1-en-3-ol
CID 13392879
(1S)-1-(2-phenylmethoxyphenyl)propan-1-ol
CID 63365062
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758
propyl 3-hydroxy-3-(2-phenylmethoxyphenyl)propanoate
CID 54420934
(1S)-1-(4-fluoro-2-pentoxyphenyl)ethanol
CID 78932382
benzyl 2-hydroxydecanoate
CID 139390218
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379

Frequently Asked Questions

What is the IUPAC name of acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol?
The IUPAC name of acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol (CID 160809883) is acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol.
What is the SMILES notation for acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol?
The canonical SMILES for acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol is CC(=O)O.CCCCCC[C@H](O)c1ccc(F)cc1O.CCCCCC[C@H](O)c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol?
The InChIKey is VGBRLGQPJXJUEA-XEMAHLBNSA-N. The full InChI is InChI=1S/C20H25FO2.C13H19FO2.C2H4O2/c1-2-3-4-8-11-19(22)18-13-12-17(21)14-20(18)23-15-16-9-6-5-7-10-16;1-2-3-4-5-6-12(15)11-8-7-10(14)9-13(11)16;1-2(3)4/h5-7,9-10,12-14,19,22H,2-4,8,11,15H2,1H3;7-9,12,15-16H,2-6H2,1H3;1H3,(H,3,4)/t19-;12-;/m00./s1.
What are the key properties of acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol?
acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol has a molecular weight of 602.76 g/mol, XLogP of 9.03, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;5-fluoro-2-[(1S)-1-hydroxyheptyl]phenol;(1S)-1-(4-fluoro-2-phenylmethoxyphenyl)heptan-1-ol is sourced from PubChem (CID 160809883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).