2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone

C28H31NO4 — CID 69451649

IUPAC2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCOCc1ccc(C2(O)CCN(CC(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H31NO4/c1-32-20-23-7-11-25(12-8-23)28(31)15-17-29(18-16-28)19-27(30)24-9-13-26(14-10-24)33-21-22-5-3-2-4-6-22/h2-14,31H,15-21H2,1H3
InChIKeyVKOVAXZBEKXIIQ-UHFFFAOYSA-N
MW445.56 g/mol
LogP4.58
Rot. Bonds9

About 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone

2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone (PubChem CID 69451649) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone
PubChem CID69451649
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone
SMILESCOCc1ccc(C2(O)CCN(CC(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1
InChIInChI=1S/C28H31NO4/c1-32-20-23-7-11-25(12-8-23)28(31)15-17-29(18-16-28)19-27(30)24-9-13-26(14-10-24)33-21-22-5-3-2-4-6-22/h2-14,31H,15-21H2,1H3
InChIKeyVKOVAXZBEKXIIQ-UHFFFAOYSA-N
XLogP4.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-phenylmethoxyphenyl)cyclopropan-1-ol
CID 130577384
N-[2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-4-phenylmethoxybenzamide
CID 70045573
2-[4-hydroxy-4-(4-phenylphenyl)piperidin-1-yl]-1-phenylethanone
CID 23383913
2-(3-methylpiperidin-1-yl)-1-(4-phenylmethoxyphenyl)ethanone
CID 82051816
1-(2,4-dimethoxyphenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
CID 10836668
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
2-(4-methoxyphenyl)-1-(4-phenylmethoxyphenyl)ethanone
CID 18923783
4-phenylmethoxybenzoic acid
CID 68896574
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
[4-[5-(methoxymethyl)furan-2-carbonyl]piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 78882516
[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 132777180
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone (CID 69451649) is 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone is COCc1ccc(C2(O)CCN(CC(=O)c3ccc(OCc4ccccc4)cc3)CC2)cc1.
What is the InChIKey of 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is VKOVAXZBEKXIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-32-20-23-7-11-25(12-8-23)28(31)15-17-29(18-16-28)19-27(30)24-9-13-26(14-10-24)33-21-22-5-3-2-4-6-22/h2-14,31H,15-21H2,1H3.
What are the key properties of 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone?
2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 445.56 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-4-[4-(methoxymethyl)phenyl]piperidin-1-yl]-1-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 69451649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).