[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate

C38H30F3NO7 — CID 146210009

IUPAC[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate
SMILESC=C(Oc1ccc(C(=O)Oc2ccc(C(C)CC(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C38H30F3NO7/c1-24(23-36(45)48-32-17-11-30(12-18-32)42-34(43)19-20-35(42)44)27-7-13-33(14-8-27)49-37(46)29-9-15-31(16-10-29)47-25(2)28-5-3-26(4-6-28)21-22-38(39,40)41/h3-20,24H,2,21-23H2,1H3
InChIKeySZIDVHXQVITRIB-UHFFFAOYSA-N
MW669.65 g/mol
LogP7.98
Rot. Bonds12

About [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate

[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate (PubChem CID 146210009) has the molecular formula C38H30F3NO7 and a molecular weight of 669.65 g/mol. Its IUPAC name is [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate
PubChem CID146210009
Molecular FormulaC38H30F3NO7
Molecular Weight669.65 g/mol
Exact Mass669.20
IUPAC Name[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate
SMILESC=C(Oc1ccc(C(=O)Oc2ccc(C(C)CC(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(CCC(F)(F)F)cc1
InChIInChI=1S/C38H30F3NO7/c1-24(23-36(45)48-32-17-11-30(12-18-32)42-34(43)19-20-35(42)44)27-7-13-33(14-8-27)49-37(46)29-9-15-31(16-10-29)47-25(2)28-5-3-26(4-6-28)21-22-38(39,40)41/h3-20,24H,2,21-23H2,1H3
InChIKeySZIDVHXQVITRIB-UHFFFAOYSA-N
XLogP7.98
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.65
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate?
The IUPAC name of [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate (CID 146210009) is [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate.
What is the SMILES notation for [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate?
The canonical SMILES for [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate is C=C(Oc1ccc(C(=O)Oc2ccc(C(C)CC(=O)Oc3ccc(N4C(=O)C=CC4=O)cc3)cc2)cc1)c1ccc(CCC(F)(F)F)cc1.
What is the InChIKey of [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate?
The InChIKey is SZIDVHXQVITRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F3NO7/c1-24(23-36(45)48-32-17-11-30(12-18-32)42-34(43)19-20-35(42)44)27-7-13-33(14-8-27)49-37(46)29-9-15-31(16-10-29)47-25(2)28-5-3-26(4-6-28)21-22-38(39,40)41/h3-20,24H,2,21-23H2,1H3.
What are the key properties of [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate?
[4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate has a molecular weight of 669.65 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]-4-oxobutan-2-yl]phenyl] 4-[1-[4-(3,3,3-trifluoropropyl)phenyl]ethenoxy]benzoate is sourced from PubChem (CID 146210009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).