4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol

C28H37NO3 — CID 18436347

IUPAC4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol
SMILESCC1C(CO)=CCC(c2ccc(O)cc2)C1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H37NO3/c1-21-24(20-30)9-14-27(23-7-10-25(31)11-8-23)28(21)19-22-5-12-26(13-6-22)32-18-17-29-15-3-2-4-16-29/h5-13,21,27-28,30-31H,2-4,14-20H2,1H3
InChIKeyXBERZSFBWIVPQK-UHFFFAOYSA-N
MW435.61 g/mol
LogP5.16
Rot. Bonds8

About 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol

4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol (PubChem CID 18436347) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol
PubChem CID18436347
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol
SMILESCC1C(CO)=CCC(c2ccc(O)cc2)C1Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H37NO3/c1-21-24(20-30)9-14-27(23-7-10-25(31)11-8-23)28(21)19-22-5-12-26(13-6-22)32-18-17-29-15-3-2-4-16-29/h5-13,21,27-28,30-31H,2-4,14-20H2,1H3
InChIKeyXBERZSFBWIVPQK-UHFFFAOYSA-N
XLogP5.16
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxyphenyl)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766104
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
1-[2-[4-[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]cyclopropyl]phenoxy]ethyl]pyrrolidine;dihydrochloride
CID 70394734
1-[2-(4-ethylphenoxy)ethyl]piperidine
CID 867198
(5S,6R)-6-(4-hydroxyphenyl)-5-[4-(2-piperidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 22865212
4-[(E)-1-[4-[2-(azepan-1-yl)ethoxy]phenyl]-3-(4-methoxyphenyl)-2-methylprop-1-enyl]phenol
CID 155813769
4-[(4R,5S)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-4,5-dihydro-1H-imidazol-5-yl]phenol;dihydrochloride
CID 11247621
2-[2-hydroxyethyl-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]amino]ethanol
CID 10990902
2-(4-methoxyphenyl)-1-[[4-(2-pyrrolidin-1-ylethoxy)phenyl]methyl]-2,3-dihydroindene-1,5-diol
CID 19603561
N-[(4-hydroxyphenyl)methyl]-4-(2-pyrrolidin-1-ylethoxy)benzamide;hydrochloride
CID 22137378

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol?
The IUPAC name of 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol (CID 18436347) is 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol.
What is the SMILES notation for 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol?
The canonical SMILES for 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol is CC1C(CO)=CCC(c2ccc(O)cc2)C1Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol?
The InChIKey is XBERZSFBWIVPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-21-24(20-30)9-14-27(23-7-10-25(31)11-8-23)28(21)19-22-5-12-26(13-6-22)32-18-17-29-15-3-2-4-16-29/h5-13,21,27-28,30-31H,2-4,14-20H2,1H3.
What are the key properties of 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol?
4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol has a molecular weight of 435.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-5-methyl-6-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]cyclohex-3-en-1-yl]phenol is sourced from PubChem (CID 18436347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).