[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone

C29H32O3 — CID 15163840

IUPAC[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(OCC(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C29H32O3/c30-27(26-17-9-3-10-18-26)29(19-11-4-12-20-29)32-23-28(31,21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-3,5-10,13-18,31H,4,11-12,19-23H2
InChIKeyLQSNEUMRKUNHPL-UHFFFAOYSA-N
MW428.57 g/mol
LogP5.81
Rot. Bonds9

About [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone

[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone (PubChem CID 15163840) has the molecular formula C29H32O3 and a molecular weight of 428.57 g/mol. Its IUPAC name is [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone
PubChem CID15163840
Molecular FormulaC29H32O3
Molecular Weight428.57 g/mol
Exact Mass428.24
IUPAC Name[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(OCC(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1
InChIInChI=1S/C29H32O3/c30-27(26-17-9-3-10-18-26)29(19-11-4-12-20-29)32-23-28(31,21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-3,5-10,13-18,31H,4,11-12,19-23H2
InChIKeyLQSNEUMRKUNHPL-UHFFFAOYSA-N
XLogP5.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone?
The IUPAC name of [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone (CID 15163840) is [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone.
What is the SMILES notation for [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone?
The canonical SMILES for [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone is O=C(c1ccccc1)C1(OCC(O)(Cc2ccccc2)Cc2ccccc2)CCCCC1.
What is the InChIKey of [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone?
The InChIKey is LQSNEUMRKUNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O3/c30-27(26-17-9-3-10-18-26)29(19-11-4-12-20-29)32-23-28(31,21-24-13-5-1-6-14-24)22-25-15-7-2-8-16-25/h1-3,5-10,13-18,31H,4,11-12,19-23H2.
What are the key properties of [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone?
[1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone has a molecular weight of 428.57 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-benzyl-2-hydroxy-3-phenylpropoxy)cyclohexyl]-phenylmethanone is sourced from PubChem (CID 15163840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).