[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate

C27H11F12N9O7 — CID 170651353

IUPAC[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCOCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C27H11F12N9O7/c1-52-2-27(3-53-24(49)6-9(28)15(34)21(43-46-40)16(35)10(6)29,4-54-25(50)7-11(30)17(36)22(44-47-41)18(37)12(7)31)5-55-26(51)8-13(32)19(38)23(45-48-42)20(39)14(8)33/h2-5H2,1H3
InChIKeyLVZUQSTVDYXNCT-UHFFFAOYSA-N
MW801.42 g/mol
LogP8.68
Rot. Bonds14

About [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate

[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate (PubChem CID 170651353) has the molecular formula C27H11F12N9O7 and a molecular weight of 801.42 g/mol. Its IUPAC name is [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Name[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
PubChem CID170651353
Molecular FormulaC27H11F12N9O7
Molecular Weight801.42 g/mol
Exact Mass801.06
IUPAC Name[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate
SMILESCOCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F
InChIInChI=1S/C27H11F12N9O7/c1-52-2-27(3-53-24(49)6-9(28)15(34)21(43-46-40)16(35)10(6)29,4-54-25(50)7-11(30)17(36)22(44-47-41)18(37)12(7)31)5-55-26(51)8-13(32)19(38)23(45-48-42)20(39)14(8)33/h2-5H2,1H3
InChIKeyLVZUQSTVDYXNCT-UHFFFAOYSA-N
XLogP8.68
TPSA234.41 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.42
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', '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'}

Analyze [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate (CID 170651353) is [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate is COCC(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)(COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F)COC(=O)c1c(F)c(F)c(N=[N+]=[N-])c(F)c1F.
What is the InChIKey of [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
The InChIKey is LVZUQSTVDYXNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H11F12N9O7/c1-52-2-27(3-53-24(49)6-9(28)15(34)21(43-46-40)16(35)10(6)29,4-54-25(50)7-11(30)17(36)22(44-47-41)18(37)12(7)31)5-55-26(51)8-13(32)19(38)23(45-48-42)20(39)14(8)33/h2-5H2,1H3.
What are the key properties of [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate?
[2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate has a molecular weight of 801.42 g/mol, XLogP of 8.68, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis[(4-azido-2,3,5,6-tetrafluorobenzoyl)oxymethyl]-3-methoxypropyl] 4-azido-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 170651353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).