(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride

C22H27Cl2NO2S — CID 91476293

IUPAC(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride
SMILESC=CCN1CCC(C(O)(c2ccccc2)c2ccc(C)cc2)CC1.O=S(Cl)Cl
InChIInChI=1S/C22H27NO.Cl2OS/c1-3-15-23-16-13-21(14-17-23)22(24,19-7-5-4-6-8-19)20-11-9-18(2)10-12-20;1-4(2)3/h3-12,21,24H,1,13-17H2,2H3;
InChIKeyFPIKUGZMZMNKQQ-UHFFFAOYSA-N
MW440.44 g/mol
LogP5.17
Rot. Bonds5

About (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride

(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride (PubChem CID 91476293) has the molecular formula C22H27Cl2NO2S and a molecular weight of 440.44 g/mol. Its IUPAC name is (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride.

Molecular Properties

Compound Name(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride
PubChem CID91476293
Molecular FormulaC22H27Cl2NO2S
Molecular Weight440.44 g/mol
Exact Mass439.11
IUPAC Name(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride
SMILESC=CCN1CCC(C(O)(c2ccccc2)c2ccc(C)cc2)CC1.O=S(Cl)Cl
InChIInChI=1S/C22H27NO.Cl2OS/c1-3-15-23-16-13-21(14-17-23)22(24,19-7-5-4-6-8-19)20-11-9-18(2)10-12-20;1-4(2)3/h3-12,21,24H,1,13-17H2,2H3;
InChIKeyFPIKUGZMZMNKQQ-UHFFFAOYSA-N
XLogP5.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.44
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl-(1-prop-2-enylpiperidin-4-yl)methanol;ethyl 1-prop-2-enylpiperidine-4-carboxylate
CID 160793236
(1-benzylpiperidin-4-yl)-bis(4-methylphenyl)methanol
CID 14698737
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
[1-(2-methylpropyl)piperidin-4-yl]-diphenylmethanol
CID 174760592
[1-[4-(4-methylphenyl)pentyl]piperidin-4-yl]-diphenylmethanol
CID 126669110
(1-butylazepan-4-yl)-diphenylmethanol
CID 21135914
diphenyl-[1-(2-prop-2-enylphenyl)piperidin-4-yl]methanol
CID 70426387
[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-diphenylmethanol
CID 4678685
(1-ethylpiperidin-4-yl)-phenyl-pyridin-4-ylmethanol
CID 21135924
5-[4-[hydroxy-bis(4-methylphenyl)methyl]piperidin-1-yl]-N,N-dimethylpentanamide
CID 19992273
5-[2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]-3-methyl-1,3-oxazolidin-2-one
CID 19836727
2-[4-[1-hydroxy-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-2-methylpropanoic acid
CID 59041922

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride?
The IUPAC name of (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride (CID 91476293) is (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride.
What is the SMILES notation for (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride?
The canonical SMILES for (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride is C=CCN1CCC(C(O)(c2ccccc2)c2ccc(C)cc2)CC1.O=S(Cl)Cl.
What is the InChIKey of (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride?
The InChIKey is FPIKUGZMZMNKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO.Cl2OS/c1-3-15-23-16-13-21(14-17-23)22(24,19-7-5-4-6-8-19)20-11-9-18(2)10-12-20;1-4(2)3/h3-12,21,24H,1,13-17H2,2H3;.
What are the key properties of (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride?
(4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride has a molecular weight of 440.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-phenyl-(1-prop-2-enylpiperidin-4-yl)methanol;thionyl dichloride is sourced from PubChem (CID 91476293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).