3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid

C37H15F17N2O9 — CID 173386051

IUPAC3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1-c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C37H15F17N2O9/c38-27(31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)28(39)64-19-13-20(29(61)62)26(15-1-3-16(4-2-15)55-22(57)9-10-23(55)58)21(14-19)30(63)65-18-7-5-17(6-8-18)56-24(59)11-12-25(56)60/h1-14H,(H,61,62)
InChIKeyVWKHBQCMNNQPOM-UHFFFAOYSA-N
MW954.50 g/mol
LogP8.99
Rot. Bonds14

About 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid

3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid (PubChem CID 173386051) has the molecular formula C37H15F17N2O9 and a molecular weight of 954.50 g/mol. Its IUPAC name is 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid.

Molecular Properties

Compound Name3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid
PubChem CID173386051
Molecular FormulaC37H15F17N2O9
Molecular Weight954.50 g/mol
Exact Mass954.05
IUPAC Name3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid
SMILESO=C(O)c1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1-c1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C37H15F17N2O9/c38-27(31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)28(39)64-19-13-20(29(61)62)26(15-1-3-16(4-2-15)55-22(57)9-10-23(55)58)21(14-19)30(63)65-18-7-5-17(6-8-18)56-24(59)11-12-25(56)60/h1-14H,(H,61,62)
InChIKeyVWKHBQCMNNQPOM-UHFFFAOYSA-N
XLogP8.99
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.50
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid?
The IUPAC name of 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid (CID 173386051) is 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid.
What is the SMILES notation for 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid?
The canonical SMILES for 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid is O=C(O)c1cc(OC(F)=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)Oc2ccc(N3C(=O)C=CC3=O)cc2)c1-c1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid?
The InChIKey is VWKHBQCMNNQPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H15F17N2O9/c38-27(31(40,41)32(42,43)33(44,45)34(46,47)35(48,49)36(50,51)37(52,53)54)28(39)64-19-13-20(29(61)62)26(15-1-3-16(4-2-15)55-22(57)9-10-23(55)58)21(14-19)30(63)65-18-7-5-17(6-8-18)56-24(59)11-12-25(56)60/h1-14H,(H,61,62).
What are the key properties of 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid?
3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid has a molecular weight of 954.50 g/mol, XLogP of 8.99, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]carbonyl-2-[4-(2,5-dioxopyrrol-1-yl)phenyl]-5-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)benzoic acid is sourced from PubChem (CID 173386051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).