2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone

C27H28O4 — CID 71726184

IUPAC2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCOc1ccc([C@H]2CCC[C@@H](CC(=O)c3ccc(OCc4ccccc4)cc3)O2)cc1
InChIInChI=1S/C27H28O4/c1-29-23-14-12-22(13-15-23)27-9-5-8-25(31-27)18-26(28)21-10-16-24(17-11-21)30-19-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,5,8-9,18-19H2,1H3/t25-,27+/m0/s1
InChIKeyJLEJYMBEMSFSPK-AHKZPQOWSA-N
MW416.52 g/mol
LogP6.16
Rot. Bonds8

About 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone

2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone (PubChem CID 71726184) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
PubChem CID71726184
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCOc1ccc([C@H]2CCC[C@@H](CC(=O)c3ccc(OCc4ccccc4)cc3)O2)cc1
InChIInChI=1S/C27H28O4/c1-29-23-14-12-22(13-15-23)27-9-5-8-25(31-27)18-26(28)21-10-16-24(17-11-21)30-19-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,5,8-9,18-19H2,1H3/t25-,27+/m0/s1
InChIKeyJLEJYMBEMSFSPK-AHKZPQOWSA-N
XLogP6.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
(2S,6R)-2-(4-methoxyphenyl)-6-[2-(4-methoxyphenyl)ethyl]oxane
CID 162820309
N-methyl-N-[[(2R)-oxolan-2-yl]methyl]-4-phenylmethoxybenzamide
CID 96998228
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
N-[[4-[(4-methoxyphenoxy)methyl]cyclohexyl]methyl]-4-phenylmethoxybenzamide
CID 58923644
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
(2R,5R)-2-[(4-methoxyphenyl)methyl]-5-phenyloxolane
CID 11425650
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone (CID 71726184) is 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone is COc1ccc([C@H]2CCC[C@@H](CC(=O)c3ccc(OCc4ccccc4)cc3)O2)cc1.
What is the InChIKey of 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is JLEJYMBEMSFSPK-AHKZPQOWSA-N. The full InChI is InChI=1S/C27H28O4/c1-29-23-14-12-22(13-15-23)27-9-5-8-25(31-27)18-26(28)21-10-16-24(17-11-21)30-19-20-6-3-2-4-7-20/h2-4,6-7,10-17,25,27H,5,8-9,18-19H2,1H3/t25-,27+/m0/s1.
What are the key properties of 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone?
2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 416.52 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R)-6-(4-methoxyphenyl)oxan-2-yl]-1-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 71726184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).