2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol

C27H32O4 — CID 22338915

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol
SMILESCCOc1cc(C(c2c(C)cc(C)c(C)c2O)c2c(C)cc(C)c(C)c2O)ccc1O
InChIInChI=1S/C27H32O4/c1-8-31-22-13-20(9-10-21(22)28)25(23-16(4)11-14(2)18(6)26(23)29)24-17(5)12-15(3)19(7)27(24)30/h9-13,25,28-30H,8H2,1-7H3
InChIKeySURLJKLDKTYUEA-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.23
Rot. Bonds5

About 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol

2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol (PubChem CID 22338915) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol
PubChem CID22338915
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol
SMILESCCOc1cc(C(c2c(C)cc(C)c(C)c2O)c2c(C)cc(C)c(C)c2O)ccc1O
InChIInChI=1S/C27H32O4/c1-8-31-22-13-20(9-10-21(22)28)25(23-16(4)11-14(2)18(6)26(23)29)24-17(5)12-15(3)19(7)27(24)30/h9-13,25,28-30H,8H2,1-7H3
InChIKeySURLJKLDKTYUEA-UHFFFAOYSA-N
XLogP6.23
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxy-4-hydroxyphenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3154563
4-[(3-ethoxy-4-hydroxyphenyl)-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126377388
4-[(4-hydroxy-2,6-dimethylphenyl)-(4-hydroxy-3-methoxyphenyl)methyl]-3,5-dimethylphenol
CID 18966010
3-[(3-ethoxy-4-hydroxyphenyl)-(4-hydroxy-1,2-dimethyl-6-oxo-3-pyridinyl)methyl]-4-hydroxy-1,6-dimethylpyridin-2-one
CID 54677330
3-chloro-1-(3-ethoxy-4-hydroxyphenyl)propane-1,2-diol
CID 171863348
(4-ethoxyphenyl)-(2,3,5,6-tetramethylphenyl)methanol
CID 61088282
4-[(1R)-1-aminopentyl]-2-ethoxyphenol;hydrochloride
CID 171200829
4-[(R)-amino(cyclopropyl)methyl]-2-ethoxyphenol
CID 171200844
4-[(1R)-1-aminohexyl]-2-ethoxyphenol
CID 171200830
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383
6-ethoxy-2,3-dimethylphenol
CID 119015224
4-amino-2-ethoxyphenol
CID 12856010

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol (CID 22338915) is 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol is CCOc1cc(C(c2c(C)cc(C)c(C)c2O)c2c(C)cc(C)c(C)c2O)ccc1O.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol?
The InChIKey is SURLJKLDKTYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O4/c1-8-31-22-13-20(9-10-21(22)28)25(23-16(4)11-14(2)18(6)26(23)29)24-17(5)12-15(3)19(7)27(24)30/h9-13,25,28-30H,8H2,1-7H3.
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol?
2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol has a molecular weight of 420.55 g/mol, XLogP of 6.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)-(2-hydroxy-3,4,6-trimethylphenyl)methyl]-3,5,6-trimethylphenol is sourced from PubChem (CID 22338915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).