2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol

C47H48O4 — CID 155168714

IUPAC2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(Cc2cc(Cc3cc(C)ccc3O)cc(C(C)(C)c3cc(Cc4cc(C)ccc4O)cc(Cc4cc(C)ccc4O)c3)c2)c1
InChIInChI=1S/C47H48O4/c1-29-7-11-43(48)37(15-29)21-33-19-34(22-38-16-30(2)8-12-44(38)49)26-41(25-33)47(5,6)42-27-35(23-39-17-31(3)9-13-45(39)50)20-36(28-42)24-40-18-32(4)10-14-46(40)51/h7-20,25-28,48-51H,21-24H2,1-6H3
InChIKeyJJPNZBUPMOCVNY-UHFFFAOYSA-N
MW676.90 g/mol
LogP10.43
Rot. Bonds10

About 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol

2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol (PubChem CID 155168714) has the molecular formula C47H48O4 and a molecular weight of 676.90 g/mol. Its IUPAC name is 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol
PubChem CID155168714
Molecular FormulaC47H48O4
Molecular Weight676.90 g/mol
Exact Mass676.36
IUPAC Name2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol
SMILESCc1ccc(O)c(Cc2cc(Cc3cc(C)ccc3O)cc(C(C)(C)c3cc(Cc4cc(C)ccc4O)cc(Cc4cc(C)ccc4O)c3)c2)c1
InChIInChI=1S/C47H48O4/c1-29-7-11-43(48)37(15-29)21-33-19-34(22-38-16-30(2)8-12-44(38)49)26-41(25-33)47(5,6)42-27-35(23-39-17-31(3)9-13-45(39)50)20-36(28-42)24-40-18-32(4)10-14-46(40)51/h7-20,25-28,48-51H,21-24H2,1-6H3
InChIKeyJJPNZBUPMOCVNY-UHFFFAOYSA-N
XLogP10.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.90
LogP ≤ 510.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-[(3,4,5-trimethylphenyl)methyl]phenol
CID 90160310
2-[(3-hydroxy-4-methylphenyl)methyl]-4-methylphenol
CID 143552541
2-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;tetrachlorotungsten
CID 153466850
2,6-bis[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol;phosphane
CID 174155977
4-[2-[4-[1-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]-1-[3-[(4-hydroxyphenyl)methyl]-5-[(4-methylphenyl)methyl]phenyl]ethyl]phenyl]propan-2-yl]-2,6-bis[(4-hydroxyphenyl)methyl]phenol
CID 143901395
4-[(2-hydroxy-5-methylphenyl)methyl]-6-methylbenzene-1,3-diol
CID 70116122
4-ethyl-2,6-bis[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 150105326
2-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-6-[(2-hydroxy-5-methylphenyl)methyl]-4-methylphenol
CID 10894744
4-methyl-2-[(2,3,5-trimethylphenyl)methyl]phenol
CID 21015145
2-tert-butyl-6-[(2-hydroxy-5-methylphenyl)methyl]phenol
CID 86162774
2-(2-hydroxy-5-methylphenyl)acetic acid
CID 13360645
2-[[3-chloro-4-(methylamino)phenyl]methyl]-4-methylphenol
CID 132570110

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol?
The IUPAC name of 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol (CID 155168714) is 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol?
The canonical SMILES for 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol is Cc1ccc(O)c(Cc2cc(Cc3cc(C)ccc3O)cc(C(C)(C)c3cc(Cc4cc(C)ccc4O)cc(Cc4cc(C)ccc4O)c3)c2)c1.
What is the InChIKey of 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol?
The InChIKey is JJPNZBUPMOCVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48O4/c1-29-7-11-43(48)37(15-29)21-33-19-34(22-38-16-30(2)8-12-44(38)49)26-41(25-33)47(5,6)42-27-35(23-39-17-31(3)9-13-45(39)50)20-36(28-42)24-40-18-32(4)10-14-46(40)51/h7-20,25-28,48-51H,21-24H2,1-6H3.
What are the key properties of 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol?
2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol has a molecular weight of 676.90 g/mol, XLogP of 10.43, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[3,5-bis[(2-hydroxy-5-methylphenyl)methyl]phenyl]propan-2-yl]-5-[(2-hydroxy-5-methylphenyl)methyl]phenyl]methyl]-4-methylphenol is sourced from PubChem (CID 155168714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).