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

C22H17F4N3O4 — CID 139199274

IUPAC6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1
InChIInChI=1S/C22H17F4N3O4/c1-2-13-7-9-14(10-8-13)21(30)32-11-5-3-4-6-12-33-22(31)15-16(23)18(25)20(28-29-27)19(26)17(15)24/h1,7-10H,3-6,11-12H2
InChIKeyBSTYZIRAOCBXBM-UHFFFAOYSA-N
MW463.39 g/mol
LogP5.74
Rot. Bonds10

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

6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 139199274) has the molecular formula C22H17F4N3O4 and a molecular weight of 463.39 g/mol. Its IUPAC name is 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID139199274
Molecular FormulaC22H17F4N3O4
Molecular Weight463.39 g/mol
Exact Mass463.12
IUPAC Name6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1
InChIInChI=1S/C22H17F4N3O4/c1-2-13-7-9-14(10-8-13)21(30)32-11-5-3-4-6-12-33-22(31)15-16(23)18(25)20(28-29-27)19(26)17(15)24/h1,7-10H,3-6,11-12H2
InChIKeyBSTYZIRAOCBXBM-UHFFFAOYSA-N
XLogP5.74
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.39
LogP ≤ 55.74
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 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate (CID 139199274) is 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate is C#Cc1ccc(C(=O)OCCCCCCOC(=O)c2c(F)c(F)c(N=[N+]=[N-])c(F)c2F)cc1.
What is the InChIKey of 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is BSTYZIRAOCBXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N3O4/c1-2-13-7-9-14(10-8-13)21(30)32-11-5-3-4-6-12-33-22(31)15-16(23)18(25)20(28-29-27)19(26)17(15)24/h1,7-10H,3-6,11-12H2.
What are the key properties of 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate?
6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 463.39 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethynylbenzoyl)oxyhexyl 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 139199274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).