[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

C37H26F3NO11 — CID 146209995

IUPAC[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
SMILESCC(=O)OC(CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H26F3NO11/c1-22(42)49-31(20-34(45)50-28-16-8-26(9-17-28)41-32(43)18-19-33(41)44)23-2-12-29(13-3-23)51-36(47)25-6-14-30(15-7-25)52-35(46)24-4-10-27(11-5-24)48-21-37(38,39)40/h2-19,31H,20-21H2,1H3
InChIKeyHZBMWHQSDUUXRK-UHFFFAOYSA-N
MW717.61 g/mol
LogP6.10
Rot. Bonds12

About [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate

[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (PubChem CID 146209995) has the molecular formula C37H26F3NO11 and a molecular weight of 717.61 g/mol. Its IUPAC name is [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.

Molecular Properties

Compound Name[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
PubChem CID146209995
Molecular FormulaC37H26F3NO11
Molecular Weight717.61 g/mol
Exact Mass717.15
IUPAC Name[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate
SMILESCC(=O)OC(CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C37H26F3NO11/c1-22(42)49-31(20-34(45)50-28-16-8-26(9-17-28)41-32(43)18-19-33(41)44)23-2-12-29(13-3-23)51-36(47)25-6-14-30(15-7-25)52-35(46)24-4-10-27(11-5-24)48-21-37(38,39)40/h2-19,31H,20-21H2,1H3
InChIKeyHZBMWHQSDUUXRK-UHFFFAOYSA-N
XLogP6.10
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.61
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?
The IUPAC name of [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate (CID 146209995) is [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate.
What is the SMILES notation for [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?
The canonical SMILES for [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is CC(=O)OC(CC(=O)Oc1ccc(N2C(=O)C=CC2=O)cc1)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?
The InChIKey is HZBMWHQSDUUXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3NO11/c1-22(42)49-31(20-34(45)50-28-16-8-26(9-17-28)41-32(43)18-19-33(41)44)23-2-12-29(13-3-23)51-36(47)25-6-14-30(15-7-25)52-35(46)24-4-10-27(11-5-24)48-21-37(38,39)40/h2-19,31H,20-21H2,1H3.
What are the key properties of [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate?
[4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate has a molecular weight of 717.61 g/mol, XLogP of 6.10, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-acetyloxy-3-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-3-oxopropyl]phenoxy]carbonylphenyl] 4-(2,2,2-trifluoroethoxy)benzoate is sourced from PubChem (CID 146209995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).