2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

C21H20F12O4 — CID 169408935

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(=O)C2
InChIInChI=1S/C21H20F12O4/c1-2-6-15-7-3-4-8-16(15,37-13(35)10-15)9-5-12(34)36-11-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3/b9-5+/t15-,16+/m0/s1
InChIKeyHUOPKSRVOOJDQZ-NJEVBOHQSA-N
MW564.36 g/mol
LogP6.35
Rot. Bonds11

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (PubChem CID 169408935) has the molecular formula C21H20F12O4 and a molecular weight of 564.36 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
PubChem CID169408935
Molecular FormulaC21H20F12O4
Molecular Weight564.36 g/mol
Exact Mass564.12
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate
SMILESCCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(=O)C2
InChIInChI=1S/C21H20F12O4/c1-2-6-15-7-3-4-8-16(15,37-13(35)10-15)9-5-12(34)36-11-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3/b9-5+/t15-,16+/m0/s1
InChIKeyHUOPKSRVOOJDQZ-NJEVBOHQSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.36
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate 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

ethyl (E)-3-((3aS,7aR)-3a-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408925
ethyl (E)-3-((3aS,7aR)-3a-ethyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408926
ethyl (E)-3-((3aS,7aR)-3a-cyclohexyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408927
ethyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408928
ethyl (E)-3-((3aS,7aR)-3a-butyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408929
ethyl (E)-3-((3aR,7aR)-3a,4-dimethyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408930
ethyl (E)-3-((3aS,7aR)-3a,5-dimethyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408931
ethyl (E)-3-((3aS,7aR)-3a-isobutyl-5-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408932
methyl (E)-3-((3aS,7aR)-3a-methyl-2-oxo-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408933
butyl (E)-3-((3aS,7aR)-2-oxo-3a-propyl-3,3a,4,5-tetrahydrobenzofuran-7a(2H)-yl)acrylate
CID 169408934
(3aS,7aR)-7a-((E)-3-oxobut-1-en-1-yl)-3a-propyl-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408940
(3aS,7aR)-3a-methyl-7a-((E)-3-oxooct-1-en-1-yl)-3a,4,5,7a-tetrahydrobenzofuran-2(3H)-one
CID 169408949

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate (CID 169408935) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is CCC[C@@]12CCC=C[C@]1(/C=C/C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)OC(=O)C2.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
The InChIKey is HUOPKSRVOOJDQZ-NJEVBOHQSA-N. The full InChI is InChI=1S/C21H20F12O4/c1-2-6-15-7-3-4-8-16(15,37-13(35)10-15)9-5-12(34)36-11-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)14(22)23/h4-5,8-9,14H,2-3,6-7,10-11H2,1H3/b9-5+/t15-,16+/m0/s1.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate has a molecular weight of 564.36 g/mol, XLogP of 6.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl (E)-3-[(3aS,7aR)-2-oxo-3a-propyl-4,5-dihydro-3H-1-benzofuran-7a-yl]prop-2-enoate is sourced from PubChem (CID 169408935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).