1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one

C32H38O2 — CID 118329134

IUPAC1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H38O2/c1-31(2,3)26-21-17-25(18-22-26)30(33)23-16-24-14-19-29(20-15-24)32(34,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-13,17-18,21-22,24,29,34H,14-16,19-20,23H2,1-3H3
InChIKeyWRQRIJQZEHZICG-UHFFFAOYSA-N
MW454.65 g/mol
LogP7.69
Rot. Bonds7

About 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one

1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one (PubChem CID 118329134) has the molecular formula C32H38O2 and a molecular weight of 454.65 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one
PubChem CID118329134
Molecular FormulaC32H38O2
Molecular Weight454.65 g/mol
Exact Mass454.29
IUPAC Name1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCC2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIInChI=1S/C32H38O2/c1-31(2,3)26-21-17-25(18-22-26)30(33)23-16-24-14-19-29(20-15-24)32(34,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-13,17-18,21-22,24,29,34H,14-16,19-20,23H2,1-3H3
InChIKeyWRQRIJQZEHZICG-UHFFFAOYSA-N
XLogP7.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one (CID 118329134) is 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one is CC(C)(C)c1ccc(C(=O)CCC2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one?
The InChIKey is WRQRIJQZEHZICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O2/c1-31(2,3)26-21-17-25(18-22-26)30(33)23-16-24-14-19-29(20-15-24)32(34,27-10-6-4-7-11-27)28-12-8-5-9-13-28/h4-13,17-18,21-22,24,29,34H,14-16,19-20,23H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one?
1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one has a molecular weight of 454.65 g/mol, XLogP of 7.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[4-[hydroxy(diphenyl)methyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 118329134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).