2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

C23H31FN2O3+2 — CID 9317037

IUPAC2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
SMILESC=CCc1cc(C[NH+]2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)c(O)c(OC)c1
InChIInChI=1S/C23H29FN2O3/c1-4-5-17-12-19(23(27)22(14-17)29-3)16-26-10-8-25(9-11-26)15-18-6-7-21(28-2)20(24)13-18/h4,6-7,12-14,27H,1,5,8-11,15-16H2,2-3H3/p+2
InChIKeyINKOWKRUGBIHQE-UHFFFAOYSA-P
MW402.51 g/mol
LogP0.76
Rot. Bonds8

About 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol

2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol (PubChem CID 9317037) has the molecular formula C23H31FN2O3+2 and a molecular weight of 402.51 g/mol. Its IUPAC name is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
PubChem CID9317037
Molecular FormulaC23H31FN2O3+2
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
SMILESC=CCc1cc(C[NH+]2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)c(O)c(OC)c1
InChIInChI=1S/C23H29FN2O3/c1-4-5-17-12-19(23(27)22(14-17)29-3)16-26-10-8-25(9-11-26)15-18-6-7-21(28-2)20(24)13-18/h4,6-7,12-14,27H,1,5,8-11,15-16H2,2-3H3/p+2
InChIKeyINKOWKRUGBIHQE-UHFFFAOYSA-P
XLogP0.76
TPSA47.57 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol
CID 2573931
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1,4-diium
CID 9127720
2-[(dimethylamino)methyl]-6-methoxy-4-prop-2-enylphenol
CID 12032541
2-(2-amino-3-hydroxypropyl)-6-methoxy-4-prop-2-enylphenol;hydrochloride
CID 170893167
2-methoxy-4-prop-2-enylphenol;hydroiodide
CID 172782314
2-methoxy-6-methyl-4-prop-2-enylphenol;2-methoxy-4-prop-2-enylphenol
CID 158780722
2,6-dimethoxy-4-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1,4-diium-1-yl]methyl]phenol
CID 4755696
1,2-dimethoxy-4-prop-2-enylbenzene;ethane
CID 143927430
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-2-methoxyphenol
CID 6944123
bis(2-hydroxy-3-methoxy-5-prop-2-enylbenzoic acid);zinc
CID 175804048
1-[(2,5-dimethoxyphenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 4741913
4-[[4-[(3-bromophenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-2,6-dimethoxyphenol
CID 7028467

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The IUPAC name of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol (CID 9317037) is 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol.
What is the SMILES notation for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The canonical SMILES for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol is C=CCc1cc(C[NH+]2CC[NH+](Cc3ccc(OC)c(F)c3)CC2)c(O)c(OC)c1.
What is the InChIKey of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
The InChIKey is INKOWKRUGBIHQE-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29FN2O3/c1-4-5-17-12-19(23(27)22(14-17)29-3)16-26-10-8-25(9-11-26)15-18-6-7-21(28-2)20(24)13-18/h4,6-7,12-14,27H,1,5,8-11,15-16H2,2-3H3/p+2.
What are the key properties of 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol?
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol has a molecular weight of 402.51 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]methyl]-6-methoxy-4-prop-2-enylphenol is sourced from PubChem (CID 9317037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).