propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

C26H21FN2O4 — CID 110595456

IUPACpropyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H21FN2O4/c1-2-16-33-26(32)18-8-14-21(15-9-18)29-24(30)22(17-6-4-3-5-7-17)23(25(29)31)28-20-12-10-19(27)11-13-20/h3-15,28H,2,16H2,1H3
InChIKeyWDPHFWHVSWAAPJ-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.79
Rot. Bonds7

About propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate

propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (PubChem CID 110595456) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
PubChem CID110595456
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC Namepropyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccccc3)C2=O)cc1
InChIInChI=1S/C26H21FN2O4/c1-2-16-33-26(32)18-8-14-21(15-9-18)29-24(30)22(17-6-4-3-5-7-17)23(25(29)31)28-20-12-10-19(27)11-13-20/h3-15,28H,2,16H2,1H3
InChIKeyWDPHFWHVSWAAPJ-UHFFFAOYSA-N
XLogP4.79
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
CID 110545109
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
3-(4-ethylanilino)-1-(4-ethylphenyl)-4-phenylpyrrole-2,5-dione
CID 110595345
3-[4-(dimethylamino)anilino]-1-(4-fluorophenyl)-4-phenylpyrrole-2,5-dione
CID 110595070
propyl 4-(2,5-dioxo-3-phenyl-4-propan-2-ylsulfanylpyrrol-1-yl)benzoate
CID 110561021
propyl 4-(2,5-dioxo-3-phenyl-4-pyrrolidin-1-ylpyrrol-1-yl)benzoate
CID 110561008
N-[4-[3-(4-fluoroanilino)-4-(4-fluorophenyl)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110587150
3-[4-(diethylamino)anilino]-4-(4-fluorophenyl)-1-phenylpyrrole-2,5-dione
CID 110587025
1-(4-ethylphenyl)-3-(4-fluoroanilino)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110593398
N-[4-[4-(4-ethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596647
1-(4-ethylphenyl)-3-phenyl-4-[4-(trifluoromethoxy)anilino]pyrrole-2,5-dione
CID 110595324
1-(4-chlorophenyl)-3-(4-ethylanilino)-4-phenylpyrrole-2,5-dione
CID 110595536

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate (CID 110595456) is propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(c3ccccc3)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
The InChIKey is WDPHFWHVSWAAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-2-16-33-26(32)18-8-14-21(15-9-18)29-24(30)22(17-6-4-3-5-7-17)23(25(29)31)28-20-12-10-19(27)11-13-20/h3-15,28H,2,16H2,1H3.
What are the key properties of propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate?
propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate has a molecular weight of 444.46 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate is sourced from PubChem (CID 110595456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).