[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate

C30H25F10NO7S — CID 89062302

IUPAC[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(CC(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H25F10NO7S/c31-27(32,15-18-47-26(42)22-5-2-1-3-6-22)30(39,40)49(43,44)48-41-25(29(36,37)38)21-9-13-24(14-10-21)46-17-4-16-45-23-11-7-20(8-12-23)19-28(33,34)35/h1-3,5-14H,4,15-19H2
InChIKeyMOQSCKMTPVQXKH-UHFFFAOYSA-N
MW733.58 g/mol
LogP7.73
Rot. Bonds16

About [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate

[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate (PubChem CID 89062302) has the molecular formula C30H25F10NO7S and a molecular weight of 733.58 g/mol. Its IUPAC name is [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate.

Molecular Properties

Compound Name[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate
PubChem CID89062302
Molecular FormulaC30H25F10NO7S
Molecular Weight733.58 g/mol
Exact Mass733.12
IUPAC Name[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate
SMILESO=C(OCCC(F)(F)C(F)(F)S(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(CC(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C30H25F10NO7S/c31-27(32,15-18-47-26(42)22-5-2-1-3-6-22)30(39,40)49(43,44)48-41-25(29(36,37)38)21-9-13-24(14-10-21)46-17-4-16-45-23-11-7-20(8-12-23)19-28(33,34)35/h1-3,5-14H,4,15-19H2
InChIKeyMOQSCKMTPVQXKH-UHFFFAOYSA-N
XLogP7.73
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.58
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[[2,2,2-trifluoro-1-[4-[3-[4-[(Z)-C-(trifluoromethyl)-N-(trifluoromethylsulfonyloxy)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]amino] trifluoromethanesulfonate
CID 143602719
[(2,2,2-trifluoro-1-phenylethylidene)amino] trichloromethanesulfonate
CID 87526373
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
3,3,4,4-tetrafluoropentyl benzoate
CID 58568301
3,3,4,4,5,5,6,6,6-nonafluorohexyl benzoate
CID 87321833
trimethyl-[2-[4-[(Z)-N-methylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]ethyl]azanium
CID 23591355
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 58836333
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
1-phenyl-3-[4-(4,4,4-trifluorobutoxy)phenyl]propan-1-one
CID 144977551
N-[2,2,2-trifluoro-1-[4-[3-[4-[N-hydroxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]ethylidene]hydroxylamine
CID 74062449
8-(trifluoromethylsulfonyloxy)octyl benzoate
CID 101111021

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate?
The IUPAC name of [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate (CID 89062302) is [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate.
What is the SMILES notation for [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate?
The canonical SMILES for [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate is O=C(OCCC(F)(F)C(F)(F)S(=O)(=O)ON=C(c1ccc(OCCCOc2ccc(CC(F)(F)F)cc2)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate?
The InChIKey is MOQSCKMTPVQXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F10NO7S/c31-27(32,15-18-47-26(42)22-5-2-1-3-6-22)30(39,40)49(43,44)48-41-25(29(36,37)38)21-9-13-24(14-10-21)46-17-4-16-45-23-11-7-20(8-12-23)19-28(33,34)35/h1-3,5-14H,4,15-19H2.
What are the key properties of [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate?
[3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate has a molecular weight of 733.58 g/mol, XLogP of 7.73, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4-tetrafluoro-4-[[2,2,2-trifluoro-1-[4-[3-[4-(2,2,2-trifluoroethyl)phenoxy]propoxy]phenyl]ethylidene]amino]oxysulfonylbutyl] benzoate is sourced from PubChem (CID 89062302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).