4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione

C21H20FNO6 — CID 141443089

IUPAC4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione
SMILESCCCOc1ccc(C2(CCc3ccc(F)cc3)OC(=O)C(=O)ONC2=O)cc1
InChIInChI=1S/C21H20FNO6/c1-2-13-27-17-9-5-15(6-10-17)21(12-11-14-3-7-16(22)8-4-14)20(26)23-29-19(25)18(24)28-21/h3-10H,2,11-13H2,1H3,(H,23,26)
InChIKeyUZILHJZVMHNCMK-UHFFFAOYSA-N
MW401.39 g/mol
LogP2.57
Rot. Bonds7

About 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione

4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione (PubChem CID 141443089) has the molecular formula C21H20FNO6 and a molecular weight of 401.39 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione
PubChem CID141443089
Molecular FormulaC21H20FNO6
Molecular Weight401.39 g/mol
Exact Mass401.13
IUPAC Name4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione
SMILESCCCOc1ccc(C2(CCc3ccc(F)cc3)OC(=O)C(=O)ONC2=O)cc1
InChIInChI=1S/C21H20FNO6/c1-2-13-27-17-9-5-15(6-10-17)21(12-11-14-3-7-16(22)8-4-14)20(26)23-29-19(25)18(24)28-21/h3-10H,2,11-13H2,1H3,(H,23,26)
InChIKeyUZILHJZVMHNCMK-UHFFFAOYSA-N
XLogP2.57
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione?
The IUPAC name of 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione (CID 141443089) is 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione.
What is the SMILES notation for 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione?
The canonical SMILES for 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione is CCCOc1ccc(C2(CCc3ccc(F)cc3)OC(=O)C(=O)ONC2=O)cc1.
What is the InChIKey of 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione?
The InChIKey is UZILHJZVMHNCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO6/c1-2-13-27-17-9-5-15(6-10-17)21(12-11-14-3-7-16(22)8-4-14)20(26)23-29-19(25)18(24)28-21/h3-10H,2,11-13H2,1H3,(H,23,26).
What are the key properties of 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione?
4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione has a molecular weight of 401.39 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)ethyl]-4-(4-propoxyphenyl)-1,5,2-dioxazepane-3,6,7-trione is sourced from PubChem (CID 141443089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).