ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol

C29H40O4 — CID 145114588

IUPACethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol
SMILESCC.COc1ccc(CC(CCO)CC(C)OCc2ccccc2)cc1.Oc1ccccc1
InChIInChI=1S/C21H28O3.C6H6O.C2H6/c1-17(24-16-19-6-4-3-5-7-19)14-20(12-13-22)15-18-8-10-21(23-2)11-9-18;7-6-4-2-1-3-5-6;1-2/h3-11,17,20,22H,12-16H2,1-2H3;1-5,7H;1-2H3
InChIKeySLMFPLZCYFRUNJ-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.65
Rot. Bonds10

About ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol

ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol (PubChem CID 145114588) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol.

Molecular Properties

Compound Nameethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol
PubChem CID145114588
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Nameethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol
SMILESCC.COc1ccc(CC(CCO)CC(C)OCc2ccccc2)cc1.Oc1ccccc1
InChIInChI=1S/C21H28O3.C6H6O.C2H6/c1-17(24-16-19-6-4-3-5-7-19)14-20(12-13-22)15-18-8-10-21(23-2)11-9-18;7-6-4-2-1-3-5-6;1-2/h3-11,17,20,22H,12-16H2,1-2H3;1-5,7H;1-2H3
InChIKeySLMFPLZCYFRUNJ-UHFFFAOYSA-N
XLogP6.65
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-3-benzyl-5-phenylmethoxyhexan-1-ol
CID 147439182
(2S)-2-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 14373639
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(2R,5S)-5-[(4-methoxyphenyl)methoxy]hexane-1,2-diol
CID 24938597
(3S,5R)-6-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-1-ol
CID 11219333
2-[(4-methoxyphenyl)methyl]propane-1,3-diol
CID 11008852
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(2S)-3-[(4-methoxyphenyl)methoxy]-2-methyl-3-phenylpropan-1-ol
CID 154717250
3-[[1-(4-methoxyphenyl)propan-2-ylamino]methyl]hexan-1-ol
CID 103787341
(3S,4R,5S)-4-benzyl-5-[(4-methoxyphenyl)methoxy]hex-1-en-3-ol
CID 118194675
anisole;ethane;4-ethylphenol;2-methylpropane
CID 169174728
1-methoxy-4-[(2R)-2-methoxypropyl]benzene
CID 138984863

Frequently Asked Questions

What is the IUPAC name of ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol?
The IUPAC name of ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol (CID 145114588) is ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol.
What is the SMILES notation for ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol?
The canonical SMILES for ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol is CC.COc1ccc(CC(CCO)CC(C)OCc2ccccc2)cc1.Oc1ccccc1.
What is the InChIKey of ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol?
The InChIKey is SLMFPLZCYFRUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O3.C6H6O.C2H6/c1-17(24-16-19-6-4-3-5-7-19)14-20(12-13-22)15-18-8-10-21(23-2)11-9-18;7-6-4-2-1-3-5-6;1-2/h3-11,17,20,22H,12-16H2,1-2H3;1-5,7H;1-2H3.
What are the key properties of ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol?
ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol has a molecular weight of 452.64 g/mol, XLogP of 6.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(4-methoxyphenyl)methyl]-5-phenylmethoxyhexan-1-ol;phenol is sourced from PubChem (CID 145114588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).