4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate

C69H86N2O7S — CID 160612370

IUPAC4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate
SMILESCC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cc1ccc(S(=O)(=O)OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39NO2.C28H33NO4S.C10H14O/c1-30(2,3)25-15-17-29(18-16-25)34-24-10-21-32-22-19-28(20-23-32)31(33,26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-23-13-15-27(16-14-23)34(31,32)33-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;1-10(2,3)8-4-6-9(11)7-5-8/h4-9,11-18,28,33H,10,19-24H2,1-3H3;2-7,9-16,26,30H,8,17-22H2,1H3;4-7,11H,1-3H3
InChIKeyRFQQLJQFBPTISQ-UHFFFAOYSA-N
MW1087.52 g/mol
LogP13.83
Rot. Bonds17

About 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate

4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate (PubChem CID 160612370) has the molecular formula C69H86N2O7S and a molecular weight of 1087.52 g/mol. Its IUPAC name is 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate
PubChem CID160612370
Molecular FormulaC69H86N2O7S
Molecular Weight1087.52 g/mol
Exact Mass1086.62
IUPAC Name4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate
SMILESCC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cc1ccc(S(=O)(=O)OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C31H39NO2.C28H33NO4S.C10H14O/c1-30(2,3)25-15-17-29(18-16-25)34-24-10-21-32-22-19-28(20-23-32)31(33,26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-23-13-15-27(16-14-23)34(31,32)33-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;1-10(2,3)8-4-6-9(11)7-5-8/h4-9,11-18,28,33H,10,19-24H2,1-3H3;2-7,9-16,26,30H,8,17-22H2,1H3;4-7,11H,1-3H3
InChIKeyRFQQLJQFBPTISQ-UHFFFAOYSA-N
XLogP13.83
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.52
LogP ≤ 513.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

[1-[3-(4-chlorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 44907120
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300854
[1-(4-butoxyphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 3805662
bis(4-fluorophenyl)-[1-(3-phenoxypropyl)piperidin-4-yl]methanol;oxalic acid
CID 23036403
[1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperidin-4-yl]-diphenylmethanol
CID 139814217
diphenyl-[1-[3-(4-pyridin-3-ylphenoxy)propyl]piperidin-4-yl]methanol
CID 51003630
[1-[3-(4-bromo-3-methylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;2,2,2-trifluoroacetic acid
CID 53300859
[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-diphenylmethanol
CID 4784925
methyl 3-[3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propoxy]benzoate
CID 51049667
[1-[4-(4-methylphenyl)pentyl]piperidin-4-yl]-diphenylmethanol
CID 126669110
4-(4-tritylpiperidin-1-yl)butyl 2-methylbenzenesulfonate
CID 139823078
3-[4-[3-(4-methylpiperazin-1-yl)propyl]phenoxy]propyl 4-methylbenzenesulfonate
CID 170862606

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate?
The IUPAC name of 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate (CID 160612370) is 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate?
The canonical SMILES for 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate is CC(C)(C)c1ccc(O)cc1.CC(C)(C)c1ccc(OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cc1ccc(S(=O)(=O)OCCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate?
The InChIKey is RFQQLJQFBPTISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO2.C28H33NO4S.C10H14O/c1-30(2,3)25-15-17-29(18-16-25)34-24-10-21-32-22-19-28(20-23-32)31(33,26-11-6-4-7-12-26)27-13-8-5-9-14-27;1-23-13-15-27(16-14-23)34(31,32)33-22-8-19-29-20-17-26(18-21-29)28(30,24-9-4-2-5-10-24)25-11-6-3-7-12-25;1-10(2,3)8-4-6-9(11)7-5-8/h4-9,11-18,28,33H,10,19-24H2,1-3H3;2-7,9-16,26,30H,8,17-22H2,1H3;4-7,11H,1-3H3.
What are the key properties of 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate?
4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate has a molecular weight of 1087.52 g/mol, XLogP of 13.83, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylphenol;[1-[3-(4-tert-butylphenoxy)propyl]piperidin-4-yl]-diphenylmethanol;3-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160612370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).