methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate

C22H26FNO5 — CID 10135790

IUPACmethyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FNO5/c1-27-22(26)20-4-2-3-5-21(20)28-15-17(25)14-24-12-10-19(11-13-24)29-18-8-6-16(23)7-9-18/h2-9,17,19,25H,10-15H2,1H3
InChIKeyNBHJVKZDVXNVEZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.90
Rot. Bonds8

About methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate

methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate (PubChem CID 10135790) has the molecular formula C22H26FNO5 and a molecular weight of 403.45 g/mol. Its IUPAC name is methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
PubChem CID10135790
Molecular FormulaC22H26FNO5
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Namemethyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate
SMILESCOC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(F)cc2)CC1
InChIInChI=1S/C22H26FNO5/c1-27-22(26)20-4-2-3-5-21(20)28-15-17(25)14-24-12-10-19(11-13-24)29-18-8-6-16(23)7-9-18/h2-9,17,19,25H,10-15H2,1H3
InChIKeyNBHJVKZDVXNVEZ-UHFFFAOYSA-N
XLogP2.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanoate
CID 10296402
1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 141041914
methyl 2-[2-hydroxy-3-[4-(1H-indol-3-yl)piperidin-1-yl]propoxy]benzoate
CID 56634055
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
1-[2-[3-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 138959623
N-[4-fluoro-2-[3-[3-(4-fluorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10136007
methyl 2-[[2-[3-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]-2-methylpropanoate
CID 10206693
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
(2R)-1-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-3-[4-(4-fluorophenoxy)piperidin-1-yl]propan-2-ol
CID 138696420
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 141041922

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate?
The IUPAC name of methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate (CID 10135790) is methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate?
The canonical SMILES for methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate is COC(=O)c1ccccc1OCC(O)CN1CCC(Oc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate?
The InChIKey is NBHJVKZDVXNVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO5/c1-27-22(26)20-4-2-3-5-21(20)28-15-17(25)14-24-12-10-19(11-13-24)29-18-8-6-16(23)7-9-18/h2-9,17,19,25H,10-15H2,1H3.
What are the key properties of methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate?
methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate has a molecular weight of 403.45 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 10135790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).