3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid

C59H43F15O15 — CID 87260378

IUPAC3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCC(F)(F)C(F)(F)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1.O=C(O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F7O5.C19H14F4O5.C18H12F4O5/c23-20(24,21(25,26)22(27,28)29)12-1-13-33-16-9-5-15(6-10-16)19(32)34-17-7-2-14(3-8-17)4-11-18(30)31;1-18(20,21)19(22,23)28-15-9-5-13(6-10-15)17(26)27-14-7-2-12(3-8-14)4-11-16(24)25;19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h2-11H,1,12-13H2,(H,30,31);2-11H,1H3,(H,24,25);1-10,17H,(H,23,24)/b;;10-3+
InChIKeyKCUCZVUCMBZGCN-PEKDWGJCSA-N
MW1276.95 g/mol
LogP14.87
Rot. Bonds24

About 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid

3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 87260378) has the molecular formula C59H43F15O15 and a molecular weight of 1276.95 g/mol. Its IUPAC name is 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID87260378
Molecular FormulaC59H43F15O15
Molecular Weight1276.95 g/mol
Exact Mass1276.24
IUPAC Name3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid
SMILESCC(F)(F)C(F)(F)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1.O=C(O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17F7O5.C19H14F4O5.C18H12F4O5/c23-20(24,21(25,26)22(27,28)29)12-1-13-33-16-9-5-15(6-10-16)19(32)34-17-7-2-14(3-8-17)4-11-18(30)31;1-18(20,21)19(22,23)28-15-9-5-13(6-10-15)17(26)27-14-7-2-12(3-8-14)4-11-16(24)25;19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h2-11H,1,12-13H2,(H,30,31);2-11H,1H3,(H,24,25);1-10,17H,(H,23,24)/b;;10-3+
InChIKeyKCUCZVUCMBZGCN-PEKDWGJCSA-N
XLogP14.87
TPSA218.49 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.95
LogP ≤ 514.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid (CID 87260378) is 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid is CC(F)(F)C(F)(F)Oc1ccc(C(=O)Oc2ccc(C=CC(=O)O)cc2)cc1.O=C(O)/C=C/c1ccc(OC(=O)c2ccc(OC(F)(F)C(F)F)cc2)cc1.O=C(O)C=Cc1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is KCUCZVUCMBZGCN-PEKDWGJCSA-N. The full InChI is InChI=1S/C22H17F7O5.C19H14F4O5.C18H12F4O5/c23-20(24,21(25,26)22(27,28)29)12-1-13-33-16-9-5-15(6-10-16)19(32)34-17-7-2-14(3-8-17)4-11-18(30)31;1-18(20,21)19(22,23)28-15-9-5-13(6-10-15)17(26)27-14-7-2-12(3-8-14)4-11-16(24)25;19-17(20)18(21,22)27-14-8-4-12(5-9-14)16(25)26-13-6-1-11(2-7-13)3-10-15(23)24/h2-11H,1,12-13H2,(H,30,31);2-11H,1H3,(H,24,25);1-10,17H,(H,23,24)/b;;10-3+.
What are the key properties of 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid?
3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 1276.95 g/mol, XLogP of 14.87, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4,4,5,5,6,6,6-heptafluorohexoxy)benzoyl]oxyphenyl]prop-2-enoic acid;(E)-3-[4-[4-(1,1,2,2-tetrafluoroethoxy)benzoyl]oxyphenyl]prop-2-enoic acid;3-[4-[4-(1,1,2,2-tetrafluoropropoxy)benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 87260378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).