2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one

C37H53NO3 — CID 10840585

IUPAC2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one
SMILESCC(OCC1(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1cccnc1
InChIInChI=1S/C37H53NO3/c1-24(26-15-14-16-38-22-26)41-23-37(20-29(35(8,9)10)32(40)30(21-37)36(11,12)13)19-25-17-27(33(2,3)4)31(39)28(18-25)34(5,6)7/h14-18,20-22,24,39H,19,23H2,1-13H3
InChIKeyYFBKNXLWBNUXRD-UHFFFAOYSA-N
MW559.84 g/mol
LogP9.22
Rot. Bonds6

About 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one (PubChem CID 10840585) has the molecular formula C37H53NO3 and a molecular weight of 559.84 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one
PubChem CID10840585
Molecular FormulaC37H53NO3
Molecular Weight559.84 g/mol
Exact Mass559.40
IUPAC Name2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one
SMILESCC(OCC1(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1cccnc1
InChIInChI=1S/C37H53NO3/c1-24(26-15-14-16-38-22-26)41-23-37(20-29(35(8,9)10)32(40)30(21-37)36(11,12)13)19-25-17-27(33(2,3)4)31(39)28(18-25)34(5,6)7/h14-18,20-22,24,39H,19,23H2,1-13H3
InChIKeyYFBKNXLWBNUXRD-UHFFFAOYSA-N
XLogP9.22
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.84
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-pyridin-3-ylethyl trifluoromethanesulfonate
CID 102621653
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-nitroso-N-pyridin-3-ylbenzenesulfonamide
CID 163715259
2,6-ditert-butyl-4-[di(propan-2-yloxy)phosphorylmethyl-pyridin-3-ylamino]phenol
CID 54354072
[3-(1-pyridin-3-ylethoxy)phenyl]methanamine
CID 82037282
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
5-[(3,5-ditert-butyl-4-hydroxyanilino)-(pyridin-3-ylamino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 19103151
2,6-ditert-butyl-4-[(pyridin-3-ylmethylamino)methylphosphanyl]phenol
CID 141043283
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
3-(3,3-dimethylbutan-2-yl)pyridine
CID 59751404
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
1-pyridin-3-ylethyl sulfite
CID 174501861
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one (CID 10840585) is 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one is CC(OCC1(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1)c1cccnc1.
What is the InChIKey of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is YFBKNXLWBNUXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53NO3/c1-24(26-15-14-16-38-22-26)41-23-37(20-29(35(8,9)10)32(40)30(21-37)36(11,12)13)19-25-17-27(33(2,3)4)31(39)28(18-25)34(5,6)7/h14-18,20-22,24,39H,19,23H2,1-13H3.
What are the key properties of 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one?
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 559.84 g/mol, XLogP of 9.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-(1-pyridin-3-ylethoxymethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10840585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).