[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate

C33H27F10NO4 — CID 58898009

IUPAC[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate
SMILESC=C(OC(=O)CC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H27F10NO4/c1-4-28(45)48-21(3)26(35)11-8-15-31(19-22-9-6-5-7-10-22,20(2)17-24(34)14-16-47-33(42,43)30(37)38)44-29(46)23-12-13-27(36)25(18-23)32(39,40)41/h5-18,30H,2-4,19H2,1H3,(H,44,46)/b15-8+,16-14+,24-17+,26-11+/t31-/m0/s1
InChIKeyPWWZSANCDGQRRV-VQROAPDZSA-N
MW691.56 g/mol
LogP9.23
Rot. Bonds15

About [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate

[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate (PubChem CID 58898009) has the molecular formula C33H27F10NO4 and a molecular weight of 691.56 g/mol. Its IUPAC name is [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate.

Molecular Properties

Compound Name[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate
PubChem CID58898009
Molecular FormulaC33H27F10NO4
Molecular Weight691.56 g/mol
Exact Mass691.18
IUPAC Name[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate
SMILESC=C(OC(=O)CC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F
InChIInChI=1S/C33H27F10NO4/c1-4-28(45)48-21(3)26(35)11-8-15-31(19-22-9-6-5-7-10-22,20(2)17-24(34)14-16-47-33(42,43)30(37)38)44-29(46)23-12-13-27(36)25(18-23)32(39,40)41/h5-18,30H,2-4,19H2,1H3,(H,44,46)/b15-8+,16-14+,24-17+,26-11+/t31-/m0/s1
InChIKeyPWWZSANCDGQRRV-VQROAPDZSA-N
XLogP9.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.56
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate?
The IUPAC name of [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate (CID 58898009) is [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate.
What is the SMILES notation for [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate?
The canonical SMILES for [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate is C=C(OC(=O)CC)/C(F)=C\C=C\[C@@](Cc1ccccc1)(NC(=O)c1ccc(F)c(C(F)(F)F)c1)C(=C)/C=C(F)\C=C\OC(F)(F)C(F)F.
What is the InChIKey of [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate?
The InChIKey is PWWZSANCDGQRRV-VQROAPDZSA-N. The full InChI is InChI=1S/C33H27F10NO4/c1-4-28(45)48-21(3)26(35)11-8-15-31(19-22-9-6-5-7-10-22,20(2)17-24(34)14-16-47-33(42,43)30(37)38)44-29(46)23-12-13-27(36)25(18-23)32(39,40)41/h5-18,30H,2-4,19H2,1H3,(H,44,46)/b15-8+,16-14+,24-17+,26-11+/t31-/m0/s1.
What are the key properties of [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate?
[(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate has a molecular weight of 691.56 g/mol, XLogP of 9.23, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,5E,7R,9E,11E)-7-benzyl-3,10-difluoro-7-[[4-fluoro-3-(trifluoromethyl)benzoyl]amino]-8-methylidene-12-(1,1,2,2-tetrafluoroethoxy)dodeca-1,3,5,9,11-pentaen-2-yl] propanoate is sourced from PubChem (CID 58898009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).