[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate

C26H16FNO6 — CID 139409021

IUPAC[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
SMILESC=C(F)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1
InChIInChI=1S/C26H16FNO6/c1-16(27)25(31)33-21-10-12-22(13-11-21)34-26(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)28-23(29)14-15-24(28)30/h2-15H,1H2
InChIKeyGWBMVSRQRYCBHL-UHFFFAOYSA-N
MW457.41 g/mol
LogP4.39
Rot. Bonds6

About [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate

[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate (PubChem CID 139409021) has the molecular formula C26H16FNO6 and a molecular weight of 457.41 g/mol. Its IUPAC name is [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
PubChem CID139409021
Molecular FormulaC26H16FNO6
Molecular Weight457.41 g/mol
Exact Mass457.10
IUPAC Name[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate
SMILESC=C(F)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1
InChIInChI=1S/C26H16FNO6/c1-16(27)25(31)33-21-10-12-22(13-11-21)34-26(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)28-23(29)14-15-24(28)30/h2-15H,1H2
InChIKeyGWBMVSRQRYCBHL-UHFFFAOYSA-N
XLogP4.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[4-[4-(2,5-dioxopyrrol-1-yl)phenyl]phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 138624190
[4-(2,5-dioxopyrrol-1-yl)phenyl] 4-(2,5-dioxopyrrol-1-yl)benzoate
CID 102372975
[4-(2-methylidene-5-oxopyrrol-1-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 126516822
[4-(2,5-dioxopyrrol-1-yl)phenyl] 3,5-dihydroxybenzoate
CID 58252778
[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl] 4-(2-fluoroprop-2-enoyloxy)benzoate
CID 139409066
1-[4-[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]phenoxy]phenyl]pyrrole-2,5-dione
CID 19737566
4-O-cyclohexyl 1-O-[4-[4-[4-[4-(2-fluoroprop-2-enoyloxy)benzoyl]oxyphenyl]phenyl]phenyl] 2-methylidenebutanedioate
CID 139409112
[4-[4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl] 4-[3-(2-fluoroprop-2-enoyloxy)propoxy]benzoate
CID 139409121
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 4-[6-(2-fluoroprop-2-enoyloxy)hexoxy]benzoate
CID 139409087
(4-phenylphenyl) 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2938949
(4-phenylphenyl) 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 124717694
(4-methylphenyl) 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 815039

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The IUPAC name of [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate (CID 139409021) is [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate.
What is the SMILES notation for [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The canonical SMILES for [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate is C=C(F)C(=O)Oc1ccc(OC(=O)c2ccc(-c3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1.
What is the InChIKey of [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
The InChIKey is GWBMVSRQRYCBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16FNO6/c1-16(27)25(31)33-21-10-12-22(13-11-21)34-26(32)19-4-2-17(3-5-19)18-6-8-20(9-7-18)28-23(29)14-15-24(28)30/h2-15H,1H2.
What are the key properties of [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate?
[4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate has a molecular weight of 457.41 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoroprop-2-enoyloxy)phenyl] 4-[4-(2,5-dioxopyrrol-1-yl)phenyl]benzoate is sourced from PubChem (CID 139409021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).