2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

C15H10F4N4O4 — CID 90362502

IUPAC2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC=C1C=CC(=O)N1COCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C15H10F4N4O4/c1-7-2-3-8(24)23(7)6-26-4-5-27-15(25)9-10(16)12(18)14(21-22-20)13(19)11(9)17/h2-3H,1,4-6H2
InChIKeyQAHDBGVGWBZEHG-UHFFFAOYSA-N
MW386.26 g/mol
LogP3.23
Rot. Bonds7

About 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate

2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 90362502) has the molecular formula C15H10F4N4O4 and a molecular weight of 386.26 g/mol. Its IUPAC name is 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID90362502
Molecular FormulaC15H10F4N4O4
Molecular Weight386.26 g/mol
Exact Mass386.06
IUPAC Name2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC=C1C=CC(=O)N1COCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C15H10F4N4O4/c1-7-2-3-8(24)23(7)6-26-4-5-27-15(25)9-10(16)12(18)14(21-22-20)13(19)11(9)17/h2-3H,1,4-6H2
InChIKeyQAHDBGVGWBZEHG-UHFFFAOYSA-N
XLogP3.23
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.26
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 90362502) is 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is C=C1C=CC(=O)N1COCCOC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is QAHDBGVGWBZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O4/c1-7-2-3-8(24)23(7)6-26-4-5-27-15(25)9-10(16)12(18)14(21-22-20)13(19)11(9)17/h2-3H,1,4-6H2.
What are the key properties of 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 386.26 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 90362502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).