1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone

C35H37NO5 — CID 11146057

IUPAC1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(OCc3ccc(CO)cc3)cc2)(c2ccc(OCc3ccc(CO)cc3)cc2)CC1
InChIInChI=1S/C35H37NO5/c1-26(39)36-20-18-35(19-21-36,31-10-14-33(15-11-31)40-24-29-6-2-27(22-37)3-7-29)32-12-16-34(17-13-32)41-25-30-8-4-28(23-38)5-9-30/h2-17,37-38H,18-25H2,1H3
InChIKeyNOAFPAPADNJVLF-UHFFFAOYSA-N
MW551.68 g/mol
LogP5.76
Rot. Bonds10

About 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone

1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone (PubChem CID 11146057) has the molecular formula C35H37NO5 and a molecular weight of 551.68 g/mol. Its IUPAC name is 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone
PubChem CID11146057
Molecular FormulaC35H37NO5
Molecular Weight551.68 g/mol
Exact Mass551.27
IUPAC Name1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccc(OCc3ccc(CO)cc3)cc2)(c2ccc(OCc3ccc(CO)cc3)cc2)CC1
InChIInChI=1S/C35H37NO5/c1-26(39)36-20-18-35(19-21-36,31-10-14-33(15-11-31)40-24-29-6-2-27(22-37)3-7-29)32-12-16-34(17-13-32)41-25-30-8-4-28(23-38)5-9-30/h2-17,37-38H,18-25H2,1H3
InChIKeyNOAFPAPADNJVLF-UHFFFAOYSA-N
XLogP5.76
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.68
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[4-(hydroxymethyl)phenoxy]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 110884966
N-[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]-N-methylacetamide
CID 110006023
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
1-[1-(4-phenylmethoxyphenyl)cyclopropyl]ethanone
CID 59016188
2-[4-(hydroxymethyl)phenoxy]-1-(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 138035512
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
4-acetyl-N-(4-phenylmethoxyphenyl)piperazine-1-carboxamide
CID 108988713
[4-[[4-(bromomethyl)phenyl]methoxy]phenyl]methanol
CID 86004724
1-[4-[[4-[(4-acetylphenoxy)methyl]phenyl]methoxy]phenyl]ethanone
CID 10619405
[4-[(4-ethenylphenyl)methoxy]phenyl]methanol
CID 19105443
1-[4-[1-[4-(2-oxopropoxy)phenyl]cyclohexyl]phenoxy]propan-2-one
CID 138403046
tert-butyl 4-methoxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 163247926

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone (CID 11146057) is 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2ccc(OCc3ccc(CO)cc3)cc2)(c2ccc(OCc3ccc(CO)cc3)cc2)CC1.
What is the InChIKey of 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone?
The InChIKey is NOAFPAPADNJVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO5/c1-26(39)36-20-18-35(19-21-36,31-10-14-33(15-11-31)40-24-29-6-2-27(22-37)3-7-29)32-12-16-34(17-13-32)41-25-30-8-4-28(23-38)5-9-30/h2-17,37-38H,18-25H2,1H3.
What are the key properties of 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone?
1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone has a molecular weight of 551.68 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[4-[[4-(hydroxymethyl)phenyl]methoxy]phenyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 11146057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).