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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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).