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

C30H39NO2 — CID 138493223

IUPAC3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol
SMILESCCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C30H39NO2/c1-2-31-19-17-24(18-20-31)23-13-15-26(16-14-23)30(27-10-6-11-28(33)22-27)29(12-7-21-32)25-8-4-3-5-9-25/h4,6,8-11,13,15,22,24,32-33H,2-3,5,7,12,14,16-21H2,1H3/b30-29+
InChIKeyXPKHACTWLPQNDD-QVIHXGFCSA-N
MW445.65 g/mol
LogP6.57
Rot. Bonds8

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

3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol (PubChem CID 138493223) has the molecular formula C30H39NO2 and a molecular weight of 445.65 g/mol. Its IUPAC name is 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol.

Molecular Properties

Compound Name3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol
PubChem CID138493223
Molecular FormulaC30H39NO2
Molecular Weight445.65 g/mol
Exact Mass445.30
IUPAC Name3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol
SMILESCCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)c3cccc(O)c3)CC2)CC1
InChIInChI=1S/C30H39NO2/c1-2-31-19-17-24(18-20-31)23-13-15-26(16-14-23)30(27-10-6-11-28(33)22-27)29(12-7-21-32)25-8-4-3-5-9-25/h4,6,8-11,13,15,22,24,32-33H,2-3,5,7,12,14,16-21H2,1H3/b30-29+
InChIKeyXPKHACTWLPQNDD-QVIHXGFCSA-N
XLogP6.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.65
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol?
The IUPAC name of 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol (CID 138493223) is 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol.
What is the SMILES notation for 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol?
The canonical SMILES for 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol is CCN1CCC(C2=CC=C(/C(=C(/CCCO)C3=CCCC=C3)c3cccc(O)c3)CC2)CC1.
What is the InChIKey of 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol?
The InChIKey is XPKHACTWLPQNDD-QVIHXGFCSA-N. The full InChI is InChI=1S/C30H39NO2/c1-2-31-19-17-24(18-20-31)23-13-15-26(16-14-23)30(27-10-6-11-28(33)22-27)29(12-7-21-32)25-8-4-3-5-9-25/h4,6,8-11,13,15,22,24,32-33H,2-3,5,7,12,14,16-21H2,1H3/b30-29+.
What are the key properties of 3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol?
3-[(E)-2-cyclohexa-1,5-dien-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol has a molecular weight of 445.65 g/mol, XLogP of 6.57, 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-1-yl-1-[4-(1-ethylpiperidin-4-yl)cyclohexa-1,3-dien-1-yl]-5-hydroxypent-1-enyl]phenol is sourced from PubChem (CID 138493223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).