(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol

C18H22O4 — CID 134296045

IUPAC(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCOc1cccc(CCc2ccccc2OC[C@@H](O)CO)c1
InChIInChI=1S/C18H22O4/c1-21-17-7-4-5-14(11-17)9-10-15-6-2-3-8-18(15)22-13-16(20)12-19/h2-8,11,16,19-20H,9-10,12-13H2,1H3/t16-/m0/s1
InChIKeyVELRVQMDZVBODP-INIZCTEOSA-N
MW302.37 g/mol
LogP2.21
Rot. Bonds8

About (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol

(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol (PubChem CID 134296045) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
PubChem CID134296045
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
SMILESCOc1cccc(CCc2ccccc2OC[C@@H](O)CO)c1
InChIInChI=1S/C18H22O4/c1-21-17-7-4-5-14(11-17)9-10-15-6-2-3-8-18(15)22-13-16(20)12-19/h2-8,11,16,19-20H,9-10,12-13H2,1H3/t16-/m0/s1
InChIKeyVELRVQMDZVBODP-INIZCTEOSA-N
XLogP2.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-hydroxy-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl]-methylamino]-4-oxobutanoic acid
CID 169437800
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
3-[2-[2-[(2S)-2-hydroxy-3-imidazolidin-1-ylpropoxy]phenyl]ethyl]phenol;1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol;(2R)-1-imidazolidin-1-yl-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propan-2-ol
CID 167610918
(2R)-3-(2-propylphenoxy)propane-1,2-diol
CID 139198404
(2R)-4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 146423848
3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propyl methanesulfonate
CID 87800970
3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyridine
CID 11973926
4-[1-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]-3-(methylamino)propan-2-yl]oxy-4-oxobutanoic acid
CID 131874760
3-(2-methoxyphenoxy)propane-1,2-diol
CID 3516
2-[4-[4-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]butyl]piperazin-1-yl]ethanol
CID 20544975
(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174994502
3-[2-(aminomethyl)-4-methoxyphenoxy]propane-1,2-diol
CID 82843216

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol (CID 134296045) is (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol is COc1cccc(CCc2ccccc2OC[C@@H](O)CO)c1.
What is the InChIKey of (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol?
The InChIKey is VELRVQMDZVBODP-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22O4/c1-21-17-7-4-5-14(11-17)9-10-15-6-2-3-8-18(15)22-13-16(20)12-19/h2-8,11,16,19-20H,9-10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol?
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol has a molecular weight of 302.37 g/mol, XLogP of 2.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 134296045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).