4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

C30H38N2O2 — CID 167028378

IUPAC4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCN(c2cccc(/C(=C(/CCCO)C3=CCCC=C3)c3ccc(O)cc3)c2)CC1
InChIInChI=1S/C30H38N2O2/c1-23(2)31-17-19-32(20-18-31)27-11-6-10-26(22-27)30(25-13-15-28(34)16-14-25)29(12-7-21-33)24-8-4-3-5-9-24/h4,6,8-11,13-16,22-23,33-34H,3,5,7,12,17-21H2,1-2H3/b30-29-
InChIKeyQWIKCQSWVABSAI-FLWNBWAVSA-N
MW458.65 g/mol
LogP5.77
Rot. Bonds8

About 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol

4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol (PubChem CID 167028378) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol.

Molecular Properties

Compound Name4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
PubChem CID167028378
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
SMILESCC(C)N1CCN(c2cccc(/C(=C(/CCCO)C3=CCCC=C3)c3ccc(O)cc3)c2)CC1
InChIInChI=1S/C30H38N2O2/c1-23(2)31-17-19-32(20-18-31)27-11-6-10-26(22-27)30(25-13-15-28(34)16-14-25)29(12-7-21-33)24-8-4-3-5-9-24/h4,6,8-11,13-16,22-23,33-34H,3,5,7,12,17-21H2,1-2H3/b30-29-
InChIKeyQWIKCQSWVABSAI-FLWNBWAVSA-N
XLogP5.77
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The IUPAC name of 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol (CID 167028378) is 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol.
What is the SMILES notation for 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The canonical SMILES for 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol is CC(C)N1CCN(c2cccc(/C(=C(/CCCO)C3=CCCC=C3)c3ccc(O)cc3)c2)CC1.
What is the InChIKey of 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
The InChIKey is QWIKCQSWVABSAI-FLWNBWAVSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-23(2)31-17-19-32(20-18-31)27-11-6-10-26(22-27)30(25-13-15-28(34)16-14-25)29(12-7-21-33)24-8-4-3-5-9-24/h4,6,8-11,13-16,22-23,33-34H,3,5,7,12,17-21H2,1-2H3/b30-29-.
What are the key properties of 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol?
4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol has a molecular weight of 458.65 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-cyclohexa-1,5-dien-1-yl-5-hydroxy-1-[3-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol is sourced from PubChem (CID 167028378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).