(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol

C29H51FO4 — CID 162685942

IUPAC(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C29H51FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-25-27(23-31)34-24-26-19-20-29(32-2)28(30)22-26/h19-20,22,27,31H,3-18,21,23-25H2,1-2H3/t27-/m0/s1
InChIKeyLZQYZOXIEOFZRG-MHZLTWQESA-N
MW482.72 g/mol
LogP7.99
Rot. Bonds24

About (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol

(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol (PubChem CID 162685942) has the molecular formula C29H51FO4 and a molecular weight of 482.72 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
PubChem CID162685942
Molecular FormulaC29H51FO4
Molecular Weight482.72 g/mol
Exact Mass482.38
IUPAC Name(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccc(OC)c(F)c1
InChIInChI=1S/C29H51FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-25-27(23-31)34-24-26-19-20-29(32-2)28(30)22-26/h19-20,22,27,31H,3-18,21,23-25H2,1-2H3/t27-/m0/s1
InChIKeyLZQYZOXIEOFZRG-MHZLTWQESA-N
XLogP7.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.72
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol
CID 171481079
4-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-methoxy-6-methylbenzonitrile
CID 170082022
5-fluoro-4-(1-hydroxy-3-octadecoxypropan-2-yl)oxy-2-methoxybenzonitrile
CID 167021987
2-fluoro-1-hexadecoxy-4-(methoxymethyl)benzene
CID 59683719
3-fluoro-5-[[(2S)-1-hydroxy-3-octadecoxypropan-2-yl]oxymethyl]-2-prop-2-enylbenzonitrile
CID 163260102
tert-butyl-[(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropoxy]-dimethylsilane
CID 163751695
3-hexadecoxy-2-tetradecoxypropan-1-ol
CID 57128111
(2S)-2-decoxy-3-[20-[(2S)-2-decoxy-3-hydroxypropoxy]icosoxy]propan-1-ol
CID 100932836
(2R)-3-hexadecoxy-2-octoxypropan-1-ol
CID 87800892
2,3-dihexadecoxypropan-1-ol;phosphane
CID 174353548
3-hexadecoxy-2-octadecoxypropan-1-ol;phosphane
CID 174930808
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol?
The IUPAC name of (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol (CID 162685942) is (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol?
The canonical SMILES for (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol is CCCCCCCCCCCCCCCCCCOC[C@H](CO)OCc1ccc(OC)c(F)c1.
What is the InChIKey of (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol?
The InChIKey is LZQYZOXIEOFZRG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H51FO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-33-25-27(23-31)34-24-26-19-20-29(32-2)28(30)22-26/h19-20,22,27,31H,3-18,21,23-25H2,1-2H3/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol?
(2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol has a molecular weight of 482.72 g/mol, XLogP of 7.99, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-methoxyphenyl)methoxy]-3-octadecoxypropan-1-ol is sourced from PubChem (CID 162685942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).