(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol

C28H36O2 — CID 67792118

IUPAC(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol
SMILESCCC(O)(CC)c1ccccc1.CCOC(CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O.C11H16O/c1-3-17(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-3-11(12,4-2)10-8-6-5-7-9-10/h5-14H,3-4H2,1-2H3;5-9,12H,3-4H2,1-2H3
InChIKeyJYGHGTKBSZLZJN-UHFFFAOYSA-N
MW404.59 g/mol
LogP7.07
Rot. Bonds8

About (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol

(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol (PubChem CID 67792118) has the molecular formula C28H36O2 and a molecular weight of 404.59 g/mol. Its IUPAC name is (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol.

Molecular Properties

Compound Name(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol
PubChem CID67792118
Molecular FormulaC28H36O2
Molecular Weight404.59 g/mol
Exact Mass404.27
IUPAC Name(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol
SMILESCCC(O)(CC)c1ccccc1.CCOC(CC)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H20O.C11H16O/c1-3-17(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-3-11(12,4-2)10-8-6-5-7-9-10/h5-14H,3-4H2,1-2H3;5-9,12H,3-4H2,1-2H3
InChIKeyJYGHGTKBSZLZJN-UHFFFAOYSA-N
XLogP7.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol?
The IUPAC name of (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol (CID 67792118) is (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol.
What is the SMILES notation for (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol?
The canonical SMILES for (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol is CCC(O)(CC)c1ccccc1.CCOC(CC)(c1ccccc1)c1ccccc1.
What is the InChIKey of (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol?
The InChIKey is JYGHGTKBSZLZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O.C11H16O/c1-3-17(18-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16;1-3-11(12,4-2)10-8-6-5-7-9-10/h5-14H,3-4H2,1-2H3;5-9,12H,3-4H2,1-2H3.
What are the key properties of (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol?
(1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol has a molecular weight of 404.59 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-phenylpropyl)benzene;3-phenylpentan-3-ol is sourced from PubChem (CID 67792118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).