[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate

C37H26F3NO9 — CID 146213790

IUPAC[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1)Oc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C37H26F3NO9/c38-37(39,40)22-1-23-47-28-13-5-25(6-14-28)35(45)50-31-15-7-26(8-16-31)36(46)49-30-11-2-24(3-12-30)4-21-34(44)48-29-17-9-27(10-18-29)41-32(42)19-20-33(41)43/h2-21H,1,22-23H2/b21-4+
InChIKeyJZNQHGNAXCFPFZ-IPBDZQFASA-N
MW685.61 g/mol
LogP6.89
Rot. Bonds12

About [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate

[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 146213790) has the molecular formula C37H26F3NO9 and a molecular weight of 685.61 g/mol. Its IUPAC name is [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID146213790
Molecular FormulaC37H26F3NO9
Molecular Weight685.61 g/mol
Exact Mass685.16
IUPAC Name[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1)Oc1ccc(N2C(=O)C=CC2=O)cc1
InChIInChI=1S/C37H26F3NO9/c38-37(39,40)22-1-23-47-28-13-5-25(6-14-28)35(45)50-31-15-7-26(8-16-31)36(46)49-30-11-2-24(3-12-30)4-21-34(44)48-29-17-9-27(10-18-29)41-32(42)19-20-33(41)43/h2-21H,1,22-23H2/b21-4+
InChIKeyJZNQHGNAXCFPFZ-IPBDZQFASA-N
XLogP6.89
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.61
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate (CID 146213790) is [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCCCC(F)(F)F)cc3)cc2)cc1)Oc1ccc(N2C(=O)C=CC2=O)cc1.
What is the InChIKey of [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is JZNQHGNAXCFPFZ-IPBDZQFASA-N. The full InChI is InChI=1S/C37H26F3NO9/c38-37(39,40)22-1-23-47-28-13-5-25(6-14-28)35(45)50-31-15-7-26(8-16-31)36(46)49-30-11-2-24(3-12-30)4-21-34(44)48-29-17-9-27(10-18-29)41-32(42)19-20-33(41)43/h2-21H,1,22-23H2/b21-4+.
What are the key properties of [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate?
[4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 685.61 g/mol, XLogP of 6.89, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxoprop-1-enyl]phenoxy]carbonylphenyl] 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 146213790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).