propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate

C27H23FN2O4 — CID 110545109

IUPACpropyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O4/c1-3-17-34-27(33)19-11-15-22(16-12-19)30-25(31)23(18-9-13-20(28)14-10-18)24(26(30)32)29(2)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3
InChIKeyJYJZHXDLWRNFKV-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.81
Rot. Bonds7

About propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate

propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate (PubChem CID 110545109) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
PubChem CID110545109
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC Namepropyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate
SMILESCCCOC(=O)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)cc1
InChIInChI=1S/C27H23FN2O4/c1-3-17-34-27(33)19-11-15-22(16-12-19)30-25(31)23(18-9-13-20(28)14-10-18)24(26(30)32)29(2)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3
InChIKeyJYJZHXDLWRNFKV-UHFFFAOYSA-N
XLogP4.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[3-(N-methylanilino)-2,5-dioxo-4-thiophen-2-ylpyrrol-1-yl]benzoate
CID 110554464
propyl 4-[3-(4-fluoroanilino)-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110595456
1-(4-chlorophenyl)-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110545221
N-[4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]phenyl]acetamide
CID 110545385
3-(N-ethylanilino)-1,4-bis(4-fluorophenyl)pyrrole-2,5-dione
CID 110544657
3-(N-methylanilino)-1-(4-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561560
propyl 4-(3-ethylsulfanyl-2,5-dioxo-4-phenylpyrrol-1-yl)benzoate
CID 110561020
3-(N-methylanilino)-4-(4-methylphenyl)-1-phenylpyrrole-2,5-dione
CID 110573928
2-methoxyethyl 4-[3-[2-hydroxyethyl(methyl)amino]-2,5-dioxo-4-phenylpyrrol-1-yl]benzoate
CID 110562148
1-(2-ethoxyphenyl)-3-(4-fluorophenyl)-4-(N-methylanilino)pyrrole-2,5-dione
CID 110544717
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

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate?
The IUPAC name of propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate (CID 110545109) is propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate.
What is the SMILES notation for propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate?
The canonical SMILES for propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate is CCCOC(=O)c1ccc(N2C(=O)C(c3ccc(F)cc3)=C(N(C)c3ccccc3)C2=O)cc1.
What is the InChIKey of propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate?
The InChIKey is JYJZHXDLWRNFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-3-17-34-27(33)19-11-15-22(16-12-19)30-25(31)23(18-9-13-20(28)14-10-18)24(26(30)32)29(2)21-7-5-4-6-8-21/h4-16H,3,17H2,1-2H3.
What are the key properties of propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate?
propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate has a molecular weight of 458.49 g/mol, XLogP of 4.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(4-fluorophenyl)-4-(N-methylanilino)-2,5-dioxopyrrol-1-yl]benzoate is sourced from PubChem (CID 110545109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).