4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate

C20H13F4N3O4 — CID 139199275

IUPAC4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC#Cc1ccc(C(=O)OCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1
InChIInChI=1S/C20H13F4N3O4/c1-2-11-5-7-12(8-6-11)19(28)30-9-3-4-10-31-20(29)13-14(21)16(23)18(26-27-25)17(24)15(13)22/h1,5-8H,3-4,9-10H2
InChIKeyRKOSOTDIUCNFGL-UHFFFAOYSA-N
MW435.33 g/mol
LogP4.96
Rot. Bonds8

About 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate

4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 139199275) has the molecular formula C20H13F4N3O4 and a molecular weight of 435.33 g/mol. Its IUPAC name is 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID139199275
Molecular FormulaC20H13F4N3O4
Molecular Weight435.33 g/mol
Exact Mass435.08
IUPAC Name4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC#Cc1ccc(C(=O)OCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1
InChIInChI=1S/C20H13F4N3O4/c1-2-11-5-7-12(8-6-11)19(28)30-9-3-4-10-31-20(29)13-14(21)16(23)18(26-27-25)17(24)15(13)22/h1,5-8H,3-4,9-10H2
InChIKeyRKOSOTDIUCNFGL-UHFFFAOYSA-N
XLogP4.96
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 54.96
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 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 139199275) is 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is C#Cc1ccc(C(=O)OCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1.
What is the InChIKey of 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is RKOSOTDIUCNFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N3O4/c1-2-11-5-7-12(8-6-11)19(28)30-9-3-4-10-31-20(29)13-14(21)16(23)18(26-27-25)17(24)15(13)22/h1,5-8H,3-4,9-10H2.
What are the key properties of 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate?
4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 435.33 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynylbenzoyl)oxybutyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 139199275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).