4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol

C26H34N2O2 — CID 46241970

IUPAC4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESC/C(=C(\C)c1ccc(O)c(CN2CCCC2)c1)c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C26H34N2O2/c1-19(21-7-9-25(29)23(15-21)17-27-11-3-4-12-27)20(2)22-8-10-26(30)24(16-22)18-28-13-5-6-14-28/h7-10,15-16,29-30H,3-6,11-14,17-18H2,1-2H3/b20-19-
InChIKeyIJTXFIMJEJTXNH-VXPUYCOJSA-N
MW406.57 g/mol
LogP5.24
Rot. Bonds6

About 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol

4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol (PubChem CID 46241970) has the molecular formula C26H34N2O2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol.

Molecular Properties

Compound Name4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
PubChem CID46241970
Molecular FormulaC26H34N2O2
Molecular Weight406.57 g/mol
Exact Mass406.26
IUPAC Name4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
SMILESC/C(=C(\C)c1ccc(O)c(CN2CCCC2)c1)c1ccc(O)c(CN2CCCC2)c1
InChIInChI=1S/C26H34N2O2/c1-19(21-7-9-25(29)23(15-21)17-27-11-3-4-12-27)20(2)22-8-10-26(30)24(16-22)18-28-13-5-6-14-28/h7-10,15-16,29-30H,3-6,11-14,17-18H2,1-2H3/b20-19-
InChIKeyIJTXFIMJEJTXNH-VXPUYCOJSA-N
XLogP5.24
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
4-[(Z)-2-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]ethenyl]-2-(piperidin-1-ylmethyl)phenol
CID 46240407
N-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 12883574
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxyphenyl]ethanone
CID 63158386
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
CID 102417416
4-[(E)-N-(2,4-difluoroanilino)-C-methylcarbonimidoyl]-2-(piperidin-1-ylmethyl)phenol
CID 135588191
5-[4-[3-hydroxy-4-(pyrrolidin-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 67425831
4-tert-butyl-2-[[4-[(5-tert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 1098143
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
CID 62206782
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The IUPAC name of 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol (CID 46241970) is 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol.
What is the SMILES notation for 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The canonical SMILES for 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol is C/C(=C(\C)c1ccc(O)c(CN2CCCC2)c1)c1ccc(O)c(CN2CCCC2)c1.
What is the InChIKey of 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
The InChIKey is IJTXFIMJEJTXNH-VXPUYCOJSA-N. The full InChI is InChI=1S/C26H34N2O2/c1-19(21-7-9-25(29)23(15-21)17-27-11-3-4-12-27)20(2)22-8-10-26(30)24(16-22)18-28-13-5-6-14-28/h7-10,15-16,29-30H,3-6,11-14,17-18H2,1-2H3/b20-19-.
What are the key properties of 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol?
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol has a molecular weight of 406.57 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol is sourced from PubChem (CID 46241970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).