[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate

C46H52F2O12S — CID 58769294

IUPAC[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(OCCCCOCC6(CC)COC6)cc5F)cc4)cc3)c(F)c2)COC1
InChIInChI=1S/C46H52F2O12S/c1-3-45(29-55-30-45)27-53-21-5-7-23-57-35-13-19-39(41(47)25-35)43(49)59-33-9-15-37(16-10-33)61(51,52)38-17-11-34(12-18-38)60-44(50)40-20-14-36(26-42(40)48)58-24-8-6-22-54-28-46(4-2)31-56-32-46/h9-20,25-26H,3-8,21-24,27-32H2,1-2H3
InChIKeyXQSQDCUVZGSNCV-UHFFFAOYSA-N
MW866.97 g/mol
LogP8.44
Rot. Bonds24

About [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate

[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate (PubChem CID 58769294) has the molecular formula C46H52F2O12S and a molecular weight of 866.97 g/mol. Its IUPAC name is [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate
PubChem CID58769294
Molecular FormulaC46H52F2O12S
Molecular Weight866.97 g/mol
Exact Mass866.31
IUPAC Name[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate
SMILESCCC1(COCCCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(OCCCCOCC6(CC)COC6)cc5F)cc4)cc3)c(F)c2)COC1
InChIInChI=1S/C46H52F2O12S/c1-3-45(29-55-30-45)27-53-21-5-7-23-57-35-13-19-39(41(47)25-35)43(49)59-33-9-15-37(16-10-33)61(51,52)38-17-11-34(12-18-38)60-44(50)40-20-14-36(26-42(40)48)58-24-8-6-22-54-28-46(4-2)31-56-32-46/h9-20,25-26H,3-8,21-24,27-32H2,1-2H3
InChIKeyXQSQDCUVZGSNCV-UHFFFAOYSA-N
XLogP8.44
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.97
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate?
The IUPAC name of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate (CID 58769294) is [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate.
What is the SMILES notation for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate?
The canonical SMILES for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate is CCC1(COCCCCOc2ccc(C(=O)Oc3ccc(S(=O)(=O)c4ccc(OC(=O)c5ccc(OCCCCOCC6(CC)COC6)cc5F)cc4)cc3)c(F)c2)COC1.
What is the InChIKey of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate?
The InChIKey is XQSQDCUVZGSNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F2O12S/c1-3-45(29-55-30-45)27-53-21-5-7-23-57-35-13-19-39(41(47)25-35)43(49)59-33-9-15-37(16-10-33)61(51,52)38-17-11-34(12-18-38)60-44(50)40-20-14-36(26-42(40)48)58-24-8-6-22-54-28-46(4-2)31-56-32-46/h9-20,25-26H,3-8,21-24,27-32H2,1-2H3.
What are the key properties of [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate?
[4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate has a molecular weight of 866.97 g/mol, XLogP of 8.44, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoyl]oxyphenyl]sulfonylphenyl] 4-[4-[(3-ethyloxetan-3-yl)methoxy]butoxy]-2-fluorobenzoate is sourced from PubChem (CID 58769294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).