[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

C31H34ClN2O3+ — CID 143736492

IUPAC[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)CC1Oc1ccc(C)c(Cl)c1
InChIInChI=1S/C31H33ClN2O3/c1-3-23-16-17-34(21-29(23)36-26-15-14-22(2)28(32)18-26)20-27-19-33-30(37-27)31(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,23,29,35H,3,16-17,20-21H2,1-2H3/p+1
InChIKeyWDTPLSQLXYEVHX-UHFFFAOYSA-O
MW518.08 g/mol
LogP5.18
Rot. Bonds8

About [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol

[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (PubChem CID 143736492) has the molecular formula C31H34ClN2O3+ and a molecular weight of 518.08 g/mol. Its IUPAC name is [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.

Molecular Properties

Compound Name[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
PubChem CID143736492
Molecular FormulaC31H34ClN2O3+
Molecular Weight518.08 g/mol
Exact Mass517.23
IUPAC Name[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol
SMILESCCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)CC1Oc1ccc(C)c(Cl)c1
InChIInChI=1S/C31H33ClN2O3/c1-3-23-16-17-34(21-29(23)36-26-15-14-22(2)28(32)18-26)20-27-19-33-30(37-27)31(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,23,29,35H,3,16-17,20-21H2,1-2H3/p+1
InChIKeyWDTPLSQLXYEVHX-UHFFFAOYSA-O
XLogP5.18
TPSA59.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The IUPAC name of [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol (CID 143736492) is [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol.
What is the SMILES notation for [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The canonical SMILES for [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is CCC1CC[NH+](Cc2cnc(C(O)(c3ccccc3)c3ccccc3)o2)CC1Oc1ccc(C)c(Cl)c1.
What is the InChIKey of [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
The InChIKey is WDTPLSQLXYEVHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33ClN2O3/c1-3-23-16-17-34(21-29(23)36-26-15-14-22(2)28(32)18-26)20-27-19-33-30(37-27)31(35,24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-15,18-19,23,29,35H,3,16-17,20-21H2,1-2H3/p+1.
What are the key properties of [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol?
[5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol has a molecular weight of 518.08 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(3-chloro-4-methylphenoxy)-4-ethylpiperidin-1-ium-1-yl]methyl]-1,3-oxazol-2-yl]-diphenylmethanol is sourced from PubChem (CID 143736492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).