4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol

C30H34N2O3 — CID 21280912

IUPAC4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C30H34N2O3/c1-34-27-22-24(23-28(35-2)30(27)33)12-6-5-11-17-31-18-20-32(21-19-31)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h3-16,22-23,29,33H,17-21H2,1-2H3/b11-5+,12-6+
InChIKeyKCMHWIGUMVBSGM-YDWXAUTNSA-N
MW470.61 g/mol
LogP5.39
Rot. Bonds9

About 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol

4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol (PubChem CID 21280912) has the molecular formula C30H34N2O3 and a molecular weight of 470.61 g/mol. Its IUPAC name is 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol.

Molecular Properties

Compound Name4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
PubChem CID21280912
Molecular FormulaC30H34N2O3
Molecular Weight470.61 g/mol
Exact Mass470.26
IUPAC Name4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol
SMILESCOc1cc(/C=C/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O
InChIInChI=1S/C30H34N2O3/c1-34-27-22-24(23-28(35-2)30(27)33)12-6-5-11-17-31-18-20-32(21-19-31)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h3-16,22-23,29,33H,17-21H2,1-2H3/b11-5+,12-6+
InChIKeyKCMHWIGUMVBSGM-YDWXAUTNSA-N
XLogP5.39
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-4-[5-(2,3,4-trimethoxyphenyl)penta-2,4-dienyl]piperazine
CID 54084270
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
1-benzhydryl-4-[3-(2,4-dimethoxyphenyl)prop-2-enyl]piperazine;but-2-enedioate
CID 53428072
1-benzhydryl-4-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 6366671
1-benzhydryl-4-[(E)-3-phenylprop-2-enyl]piperazine;dihydrochloride
CID 6444556
1-[bis(4-fluorophenyl)methyl]-4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine
CID 6438850
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
1-benzhydryl-4-[(E)-3-thiophen-2-ylprop-2-enyl]piperazine
CID 14947206
[4-[(Z)-3-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]prop-1-enyl]-2-methoxyphenyl] acetate
CID 74228003
3-(4-hydroxy-3,5-dimethoxyphenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]prop-2-en-1-one
CID 70431428
methyl (E)-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]but-2-enoate
CID 66918015
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol?
The IUPAC name of 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol (CID 21280912) is 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol.
What is the SMILES notation for 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol?
The canonical SMILES for 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol is COc1cc(/C=C/C=C/CN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc(OC)c1O.
What is the InChIKey of 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol?
The InChIKey is KCMHWIGUMVBSGM-YDWXAUTNSA-N. The full InChI is InChI=1S/C30H34N2O3/c1-34-27-22-24(23-28(35-2)30(27)33)12-6-5-11-17-31-18-20-32(21-19-31)29(25-13-7-3-8-14-25)26-15-9-4-10-16-26/h3-16,22-23,29,33H,17-21H2,1-2H3/b11-5+,12-6+.
What are the key properties of 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol?
4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol has a molecular weight of 470.61 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-5-(4-benzhydrylpiperazin-1-yl)penta-1,3-dienyl]-2,6-dimethoxyphenol is sourced from PubChem (CID 21280912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).