2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

C35H41NO2S — CID 145403601

IUPAC2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCSc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)c(C(c4ccncc4)C(C)(C)C)c3)c2)ccc1O
InChIInChI=1S/C35H41NO2S/c1-33(2,3)32(23-16-18-36-19-17-23)28-21-26(12-14-29(28)37)34(4,5)24-10-9-11-25(20-24)35(6,7)27-13-15-30(38)31(22-27)39-8/h9-22,32,37-38H,1-8H3
InChIKeyJNDNPRUZIAQKKV-UHFFFAOYSA-N
MW539.79 g/mol
LogP9.04
Rot. Bonds7

About 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol

2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (PubChem CID 145403601) has the molecular formula C35H41NO2S and a molecular weight of 539.79 g/mol. Its IUPAC name is 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.

Molecular Properties

Compound Name2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
PubChem CID145403601
Molecular FormulaC35H41NO2S
Molecular Weight539.79 g/mol
Exact Mass539.29
IUPAC Name2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol
SMILESCSc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)c(C(c4ccncc4)C(C)(C)C)c3)c2)ccc1O
InChIInChI=1S/C35H41NO2S/c1-33(2,3)32(23-16-18-36-19-17-23)28-21-26(12-14-29(28)37)34(4,5)24-10-9-11-25(20-24)35(6,7)27-13-15-30(38)31(22-27)39-8/h9-22,32,37-38H,1-8H3
InChIKeyJNDNPRUZIAQKKV-UHFFFAOYSA-N
XLogP9.04
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The IUPAC name of 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol (CID 145403601) is 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol.
What is the SMILES notation for 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The canonical SMILES for 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is CSc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)c(C(c4ccncc4)C(C)(C)C)c3)c2)ccc1O.
What is the InChIKey of 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
The InChIKey is JNDNPRUZIAQKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO2S/c1-33(2,3)32(23-16-18-36-19-17-23)28-21-26(12-14-29(28)37)34(4,5)24-10-9-11-25(20-24)35(6,7)27-13-15-30(38)31(22-27)39-8/h9-22,32,37-38H,1-8H3.
What are the key properties of 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol?
2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol has a molecular weight of 539.79 g/mol, XLogP of 9.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-1-pyridin-4-ylpropyl)-4-[2-[3-[2-(4-hydroxy-3-methylsulfanylphenyl)propan-2-yl]phenyl]propan-2-yl]phenol is sourced from PubChem (CID 145403601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).