3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol

C31H33NO2 — CID 166897018

IUPAC3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol
SMILESOCCC/C(=C(/c1ccc(C2CCN(C3CC3)CC2)cc1)c1cccc(O)c1)c1cc#ccc1
InChIInChI=1S/C31H33NO2/c33-21-5-10-30(25-6-2-1-3-7-25)31(27-8-4-9-29(34)22-27)26-13-11-23(12-14-26)24-17-19-32(20-18-24)28-15-16-28/h2,4,6-9,11-14,22,24,28,33-34H,5,10,15-21H2/b31-30+
InChIKeyGKLPYHXBDFEKKW-NVQSTNCTSA-N
MW451.61 g/mol
LogP6.07
Rot. Bonds8

About 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol

3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol (PubChem CID 166897018) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol
PubChem CID166897018
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol
SMILESOCCC/C(=C(/c1ccc(C2CCN(C3CC3)CC2)cc1)c1cccc(O)c1)c1cc#ccc1
InChIInChI=1S/C31H33NO2/c33-21-5-10-30(25-6-2-1-3-7-25)31(27-8-4-9-29(34)22-27)26-13-11-23(12-14-26)24-17-19-32(20-18-24)28-15-16-28/h2,4,6-9,11-14,22,24,28,33-34H,5,10,15-21H2/b31-30+
InChIKeyGKLPYHXBDFEKKW-NVQSTNCTSA-N
XLogP6.07
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol;(E)-5-[4-(1-cyclopropylpyrrolidin-3-yl)phenyl]-5-(4-hydroxyphenyl)-4-phenylpent-4-enoic acid;3-[(E)-5-hydroxy-2-phenyl-1-[4-(1-propan-2-ylpyrrolidin-3-yl)phenyl]pent-1-enyl]phenol
CID 157236679
(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol
CID 138614584
4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-fluoro-2-phenylpent-1-enyl]phenol
CID 162672808
3-[(E)-1-[4-(1-cyclopropylpyrrolidin-3-yl)cyclohexa-2,4-dien-1-yl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493139
4-[(E)-1-[4-(4-cyclobutylpiperazin-1-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493030
3-[(1E,4Z,6Z)-1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-2-(3-hydroxypropyl)deca-1,4,6,9-tetraenyl]phenol
CID 167028410
4-[(E)-1-[4-(1-cyclopropyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 138493086
3-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol;4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
CID 163533301
4-[1-[4-(1,1-dimethylazetidin-1-ium-3-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenol
CID 176732433
4-[(E)-5-hydroxy-1-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-2-phenylpent-1-enyl]phenol
CID 155544192
[(Z)-5-(4-acetamidophenyl)-5-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-4-phenylpent-4-enyl] acetate;(E)-5-(4-aminophenyl)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-4-phenylpent-4-en-1-ol;2-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
CID 161019288
(E)-5-(4-nitrophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
CID 138692063

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol?
The IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol (CID 166897018) is 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol.
What is the SMILES notation for 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol?
The canonical SMILES for 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol is OCCC/C(=C(/c1ccc(C2CCN(C3CC3)CC2)cc1)c1cccc(O)c1)c1cc#ccc1.
What is the InChIKey of 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol?
The InChIKey is GKLPYHXBDFEKKW-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H33NO2/c33-21-5-10-30(25-6-2-1-3-7-25)31(27-8-4-9-29(34)22-27)26-13-11-23(12-14-26)24-17-19-32(20-18-24)28-15-16-28/h2,4,6-9,11-14,22,24,28,33-34H,5,10,15-21H2/b31-30+.
What are the key properties of 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol?
3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol has a molecular weight of 451.61 g/mol, XLogP of 6.07, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-cyclohexa-1,5-dien-3-yn-1-yl-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxypent-1-enyl]phenol is sourced from PubChem (CID 166897018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).