2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol

C141H182N20O8S2 — CID 159568886

IUPAC2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol
SMILESCC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C30H40N4O.C29H38N4O.C28H36N4O.C27H34N4O3S.C27H34N4O2S/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-4-24-15-22(11-12-27(24)33)7-6-10-28-29-14-13-26(31-28)25-9-5-8-23(16-25)19-32-18-20(2)30-17-21(32)3;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(25(32)15-21)35(3,33)34;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(34(3)33)25(32)15-21/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;5,8-9,11-16,20-21,30,33H,4,6-7,10,17-19H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t2*21-,22-;20-,21-;19-,20-;19-,20-,34?/m00000/s1
InChIKeyMHOFLGDFGPJGKK-CLGVXUAESA-N
MW2349.27 g/mol
LogP23.16
Rot. Bonds39

About 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol

2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol (PubChem CID 159568886) has the molecular formula C141H182N20O8S2 and a molecular weight of 2349.27 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol.

Molecular Properties

Compound Name2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol
PubChem CID159568886
Molecular FormulaC141H182N20O8S2
Molecular Weight2349.27 g/mol
Exact Mass2347.39
IUPAC Name2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol
SMILESCC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C30H40N4O.C29H38N4O.C28H36N4O.C27H34N4O3S.C27H34N4O2S/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-4-24-15-22(11-12-27(24)33)7-6-10-28-29-14-13-26(31-28)25-9-5-8-23(16-25)19-32-18-20(2)30-17-21(32)3;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(25(32)15-21)35(3,33)34;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(34(3)33)25(32)15-21/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;5,8-9,11-16,20-21,30,33H,4,6-7,10,17-19H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t2*21-,22-;20-,21-;19-,20-;19-,20-,34?/m00000/s1
InChIKeyMHOFLGDFGPJGKK-CLGVXUAESA-N
XLogP23.16
TPSA357.61 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds39
Heavy Atoms171
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002349.27
LogP ≤ 523.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Analyze 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol?
The IUPAC name of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol (CID 159568886) is 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol.
What is the SMILES notation for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol?
The canonical SMILES for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol is CC(C)c1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.CCc1cc(CCCc2nccc(-c3cccc(CN4C[C@H](C)NC[C@@H]4C)c3)n2)ccc1O.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)c(C(C)(C)C)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)(=O)=O)c(O)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(S(C)=O)c(O)c4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol?
The InChIKey is MHOFLGDFGPJGKK-CLGVXUAESA-N. The full InChI is InChI=1S/C30H40N4O.C29H38N4O.C28H36N4O.C27H34N4O3S.C27H34N4O2S/c1-21-19-34(22(2)18-32-21)20-24-9-6-10-25(16-24)27-14-15-31-29(33-27)11-7-8-23-12-13-28(35)26(17-23)30(3,4)5;1-20(2)26-16-23(11-12-28(26)34)7-6-10-29-30-14-13-27(32-29)25-9-5-8-24(15-25)19-33-18-21(3)31-17-22(33)4;1-4-24-15-22(11-12-27(24)33)7-6-10-28-29-14-13-26(31-28)25-9-5-8-23(16-25)19-32-18-20(2)30-17-21(32)3;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(25(32)15-21)35(3,33)34;1-19-17-31(20(2)16-29-19)18-22-7-4-8-23(14-22)24-12-13-28-27(30-24)9-5-6-21-10-11-26(34(3)33)25(32)15-21/h6,9-10,12-17,21-22,32,35H,7-8,11,18-20H2,1-5H3;5,8-9,11-16,20-22,31,34H,6-7,10,17-19H2,1-4H3;5,8-9,11-16,20-21,30,33H,4,6-7,10,17-19H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3;4,7-8,10-15,19-20,29,32H,5-6,9,16-18H2,1-3H3/t2*21-,22-;20-,21-;19-,20-;19-,20-,34?/m00000/s1.
What are the key properties of 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol?
2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol has a molecular weight of 2349.27 g/mol, XLogP of 23.16, 39 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-ethylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfinylphenol;5-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-methylsulfonylphenol;4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]-2-propan-2-ylphenol is sourced from PubChem (CID 159568886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).