2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol

C27H38O2 — CID 132820452

IUPAC2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol
SMILESCOc1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CCCC2)cc1
InChIInChI=1S/C27H38O2/c1-26(2,3)22-16-20(17-23(25(22)28)27(4,5)6)24(18-10-8-9-11-18)19-12-14-21(29-7)15-13-19/h12-18,24,28H,8-11H2,1-7H3
InChIKeyHSHMVBKHJWURGH-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.32
Rot. Bonds4

About 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol

2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol (PubChem CID 132820452) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol
PubChem CID132820452
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol
SMILESCOc1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CCCC2)cc1
InChIInChI=1S/C27H38O2/c1-26(2,3)22-16-20(17-23(25(22)28)27(4,5)6)24(18-10-8-9-11-18)19-12-14-21(29-7)15-13-19/h12-18,24,28H,8-11H2,1-7H3
InChIKeyHSHMVBKHJWURGH-UHFFFAOYSA-N
XLogP7.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-[cyclohexyl(phenyl)methyl]phenol
CID 132820450
2,6-ditert-butyl-4-[[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-methoxyphenyl)methyl]sulfanyl-(4-methoxyphenyl)methyl]phenol
CID 5141697
4-[(R)-amino(cyclopentyl)methyl]-2,6-ditert-butylphenol
CID 171197827
4-[(S)-amino(cyclohexyl)methyl]-2,6-ditert-butylphenol;hydrochloride
CID 171217339
2,6-ditert-butyl-4-methoxyphenol
CID 10269
4-[(1R,2S)-1-amino-2-cyclohexyl-2-hydroxyethyl]-2,6-ditert-butylphenol;hydrochloride
CID 171160610
2,6-ditert-butyl-4-[1-(4-methoxyphenyl)but-3-enyl]phenol
CID 132573747
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 163288557
(1S,2R)-2-amino-1-cyclohexyl-2-(4-methoxyphenyl)ethanol;hydrochloride
CID 171160552
2-cyclohexyl-2-methoxy-1-(4-methoxyphenyl)ethanol
CID 116756367
2-tert-butyl-6-[(3-tert-butyl-2-hydroxy-5-methylphenyl)-(4-methoxyphenyl)phosphanyl]-4-methylphenol
CID 19351828
2,6-ditert-butyl-4-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171272270

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol (CID 132820452) is 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol is COc1ccc(C(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CCCC2)cc1.
What is the InChIKey of 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol?
The InChIKey is HSHMVBKHJWURGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-26(2,3)22-16-20(17-23(25(22)28)27(4,5)6)24(18-10-8-9-11-18)19-12-14-21(29-7)15-13-19/h12-18,24,28H,8-11H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol?
2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol has a molecular weight of 394.60 g/mol, XLogP of 7.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[cyclopentyl-(4-methoxyphenyl)methyl]phenol is sourced from PubChem (CID 132820452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).