prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

C17H19ClFN3O5 — CID 18176013

IUPACprop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESC=CCOC(=O)C(C)Oc1cc(N2C(=O)N(C)CN(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O5/c1-5-6-26-15(23)10(2)27-14-8-13(12(19)7-11(14)18)22-16(24)20(3)9-21(4)17(22)25/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyUKGWSVNLLOGEOK-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.86
Rot. Bonds6

About prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate

prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (PubChem CID 18176013) has the molecular formula C17H19ClFN3O5 and a molecular weight of 399.81 g/mol. Its IUPAC name is prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
PubChem CID18176013
Molecular FormulaC17H19ClFN3O5
Molecular Weight399.81 g/mol
Exact Mass399.10
IUPAC Nameprop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate
SMILESC=CCOC(=O)C(C)Oc1cc(N2C(=O)N(C)CN(C)C2=O)c(F)cc1Cl
InChIInChI=1S/C17H19ClFN3O5/c1-5-6-26-15(23)10(2)27-14-8-13(12(19)7-11(14)18)22-16(24)20(3)9-21(4)17(22)25/h5,7-8,10H,1,6,9H2,2-4H3
InChIKeyUKGWSVNLLOGEOK-UHFFFAOYSA-N
XLogP2.86
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The IUPAC name of prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate (CID 18176013) is prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate.
What is the SMILES notation for prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The canonical SMILES for prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is C=CCOC(=O)C(C)Oc1cc(N2C(=O)N(C)CN(C)C2=O)c(F)cc1Cl.
What is the InChIKey of prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
The InChIKey is UKGWSVNLLOGEOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O5/c1-5-6-26-15(23)10(2)27-14-8-13(12(19)7-11(14)18)22-16(24)20(3)9-21(4)17(22)25/h5,7-8,10H,1,6,9H2,2-4H3.
What are the key properties of prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate?
prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate has a molecular weight of 399.81 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[2-chloro-5-(3,5-dimethyl-2,6-dioxo-1,3,5-triazinan-1-yl)-4-fluorophenoxy]propanoate is sourced from PubChem (CID 18176013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).