4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol

C63H69NO4S — CID 158474875

IUPAC4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol
SMILESCc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccncc2)c1O.Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccsc2)c1O
InChIInChI=1S/C32H35NO2.C31H34O2S/c1-21-18-27(20-29(30(21)35)22(2)23-14-16-33-17-15-23)32(5,6)26-9-7-8-25(19-26)31(3,4)24-10-12-28(34)13-11-24;1-20-16-26(18-28(29(20)33)21(2)22-14-15-34-19-22)31(5,6)25-9-7-8-24(17-25)30(3,4)23-10-12-27(32)13-11-23/h7-20,22,34-35H,1-6H3;7-19,21,32-33H,1-6H3
InChIKeyHGURQZZKGCWIKI-UHFFFAOYSA-N
MW936.32 g/mol
LogP15.88
Rot. Bonds12

About 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol

4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol (PubChem CID 158474875) has the molecular formula C63H69NO4S and a molecular weight of 936.32 g/mol. Its IUPAC name is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol.

Molecular Properties

Compound Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol
PubChem CID158474875
Molecular FormulaC63H69NO4S
Molecular Weight936.32 g/mol
Exact Mass935.49
IUPAC Name4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol
SMILESCc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccncc2)c1O.Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccsc2)c1O
InChIInChI=1S/C32H35NO2.C31H34O2S/c1-21-18-27(20-29(30(21)35)22(2)23-14-16-33-17-15-23)32(5,6)26-9-7-8-25(19-26)31(3,4)24-10-12-28(34)13-11-24;1-20-16-26(18-28(29(20)33)21(2)22-14-15-34-19-22)31(5,6)25-9-7-8-24(17-25)30(3,4)23-10-12-27(32)13-11-23/h7-20,22,34-35H,1-6H3;7-19,21,32-33H,1-6H3
InChIKeyHGURQZZKGCWIKI-UHFFFAOYSA-N
XLogP15.88
TPSA93.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.32
LogP ≤ 515.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The IUPAC name of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol (CID 158474875) is 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol.
What is the SMILES notation for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The canonical SMILES for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol is Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccncc2)c1O.Cc1cc(C(C)(C)c2cccc(C(C)(C)c3ccc(O)cc3)c2)cc(C(C)c2ccsc2)c1O.
What is the InChIKey of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
The InChIKey is HGURQZZKGCWIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO2.C31H34O2S/c1-21-18-27(20-29(30(21)35)22(2)23-14-16-33-17-15-23)32(5,6)26-9-7-8-25(19-26)31(3,4)24-10-12-28(34)13-11-24;1-20-16-26(18-28(29(20)33)21(2)22-14-15-34-19-22)31(5,6)25-9-7-8-24(17-25)30(3,4)23-10-12-27(32)13-11-23/h7-20,22,34-35H,1-6H3;7-19,21,32-33H,1-6H3.
What are the key properties of 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol?
4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol has a molecular weight of 936.32 g/mol, XLogP of 15.88, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-pyridin-4-ylethyl)phenol;4-[2-[3-[2-(4-hydroxyphenyl)propan-2-yl]phenyl]propan-2-yl]-2-methyl-6-(1-thiophen-3-ylethyl)phenol is sourced from PubChem (CID 158474875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).