2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one

C37H44O2 — CID 88817199

IUPAC2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(c2cc(C(C)c3ccccc3)c(O)c(C(C)(C)C)c2)C(C(C)c2ccccc2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C37H44O2/c1-23-20-30(36(4,5)6)35(39)33(25(3)27-18-14-11-15-19-27)32(23)28-21-29(24(2)26-16-12-10-13-17-26)34(38)31(22-28)37(7,8)9/h10-22,24-25,33,38H,1-9H3
InChIKeyUMLRXMPTUMMDEH-UHFFFAOYSA-N
MW520.76 g/mol
LogP9.59
Rot. Bonds5

About 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one

2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one (PubChem CID 88817199) has the molecular formula C37H44O2 and a molecular weight of 520.76 g/mol. Its IUPAC name is 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one
PubChem CID88817199
Molecular FormulaC37H44O2
Molecular Weight520.76 g/mol
Exact Mass520.33
IUPAC Name2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(c2cc(C(C)c3ccccc3)c(O)c(C(C)(C)C)c2)C(C(C)c2ccccc2)C(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C37H44O2/c1-23-20-30(36(4,5)6)35(39)33(25(3)27-18-14-11-15-19-27)32(23)28-21-29(24(2)26-16-12-10-13-17-26)34(38)31(22-28)37(7,8)9/h10-22,24-25,33,38H,1-9H3
InChIKeyUMLRXMPTUMMDEH-UHFFFAOYSA-N
XLogP9.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.76
LogP ≤ 59.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one (CID 88817199) is 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one is CC1=C(c2cc(C(C)c3ccccc3)c(O)c(C(C)(C)C)c2)C(C(C)c2ccccc2)C(=O)C(C(C)(C)C)=C1.
What is the InChIKey of 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one?
The InChIKey is UMLRXMPTUMMDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44O2/c1-23-20-30(36(4,5)6)35(39)33(25(3)27-18-14-11-15-19-27)32(23)28-21-29(24(2)26-16-12-10-13-17-26)34(38)31(22-28)37(7,8)9/h10-22,24-25,33,38H,1-9H3.
What are the key properties of 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one?
2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one has a molecular weight of 520.76 g/mol, XLogP of 9.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[3-tert-butyl-4-hydroxy-5-(1-phenylethyl)phenyl]-4-methyl-6-(1-phenylethyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 88817199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).