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

C27H14F8N8O8 — CID 160587020

IUPAC(2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(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.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCN2C(=O)C=CC2=O)c(F)c1F
InChIInChI=1S/C15H10F4N4O4.C12H4F4N4O4/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;13-7-6(8(14)10(16)11(9(7)15)18-19-17)12(23)24-3-20-4(21)1-2-5(20)22/h2-3H,1,4-6H2;1-2H,3H2
InChIKeyRCNFVKFSEPYAFT-UHFFFAOYSA-N
MW730.44 g/mol
LogP5.45
Rot. Bonds11

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

(2,5-dioxopyrrol-1-yl)methyl 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 160587020) has the molecular formula C27H14F8N8O8 and a molecular weight of 730.44 g/mol. Its IUPAC name is (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name(2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID160587020
Molecular FormulaC27H14F8N8O8
Molecular Weight730.44 g/mol
Exact Mass730.08
IUPAC Name(2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(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.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCN2C(=O)C=CC2=O)c(F)c1F
InChIInChI=1S/C15H10F4N4O4.C12H4F4N4O4/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;13-7-6(8(14)10(16)11(9(7)15)18-19-17)12(23)24-3-20-4(21)1-2-5(20)22/h2-3H,1,4-6H2;1-2H,3H2
InChIKeyRCNFVKFSEPYAFT-UHFFFAOYSA-N
XLogP5.45
TPSA217.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.44
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 160587020) is (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;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.[N-]=[N+]=Nc1c(F)c(F)c(C(=O)OCN2C(=O)C=CC2=O)c(F)c1F.
What is the InChIKey of (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is RCNFVKFSEPYAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N4O4.C12H4F4N4O4/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;13-7-6(8(14)10(16)11(9(7)15)18-19-17)12(23)24-3-20-4(21)1-2-5(20)22/h2-3H,1,4-6H2;1-2H,3H2.
What are the key properties of (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate?
(2,5-dioxopyrrol-1-yl)methyl 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 730.44 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrol-1-yl)methyl 4-azido-2,3,5,6-tetrafluorobenzoate;2-[(2-methylidene-5-oxopyrrol-1-yl)methoxy]ethyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 160587020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).