1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium

C24H31ClFN4O2+ — CID 163427216

IUPAC1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium
SMILESCC=CCC(=CC(C)=CF)Cn1c([NH2+]C(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31)/p+1
InChIKeyANNZGJGXFRIZTP-UHFFFAOYSA-O
MW461.99 g/mol
LogP4.36
Rot. Bonds9

About 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium

1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium (PubChem CID 163427216) has the molecular formula C24H31ClFN4O2+ and a molecular weight of 461.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium.

Molecular Properties

Compound Name1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium
PubChem CID163427216
Molecular FormulaC24H31ClFN4O2+
Molecular Weight461.99 g/mol
Exact Mass461.21
IUPAC Name1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium
SMILESCC=CCC(=CC(C)=CF)Cn1c([NH2+]C(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O
InChIInChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31)/p+1
InChIKeyANNZGJGXFRIZTP-UHFFFAOYSA-O
XLogP4.36
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium?
The IUPAC name of 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium (CID 163427216) is 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium.
What is the SMILES notation for 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium?
The canonical SMILES for 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium is CC=CCC(=CC(C)=CF)Cn1c([NH2+]C(C)c2ccc(Cl)cc2)nc(=O)n(C(C)C)c1=O.
What is the InChIKey of 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium?
The InChIKey is ANNZGJGXFRIZTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30ClFN4O2/c1-6-7-8-19(13-17(4)14-26)15-29-22(28-23(31)30(16(2)3)24(29)32)27-18(5)20-9-11-21(25)12-10-20/h6-7,9-14,16,18H,8,15H2,1-5H3,(H,27,28,31)/p+1.
What are the key properties of 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium?
1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium has a molecular weight of 461.99 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)ethyl-[1-[2-(3-fluoro-2-methylprop-2-enylidene)hex-4-enyl]-4,6-dioxo-5-propan-2-yl-1,3,5-triazin-2-yl]azanium is sourced from PubChem (CID 163427216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).