3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione

C23H19FN2O5 — CID 110596812

IUPAC3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(Cc3ccco3)C2=O)cc1OC
InChIInChI=1S/C23H19FN2O5/c1-29-18-10-5-14(12-19(18)30-2)20-21(25-16-8-6-15(24)7-9-16)23(28)26(22(20)27)13-17-4-3-11-31-17/h3-12,25H,13H2,1-2H3
InChIKeyNZVMRLDURKFRFV-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.83
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione

3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 110596812) has the molecular formula C23H19FN2O5 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID110596812
Molecular FormulaC23H19FN2O5
Molecular Weight422.41 g/mol
Exact Mass422.13
IUPAC Name3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
SMILESCOc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(Cc3ccco3)C2=O)cc1OC
InChIInChI=1S/C23H19FN2O5/c1-29-18-10-5-14(12-19(18)30-2)20-21(25-16-8-6-15(24)7-9-16)23(28)26(22(20)27)13-17-4-3-11-31-17/h3-12,25H,13H2,1-2H3
InChIKeyNZVMRLDURKFRFV-UHFFFAOYSA-N
XLogP3.83
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110583680
3-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)-4-(3-methoxyanilino)pyrrole-2,5-dione
CID 110588699
1-(furan-2-ylmethyl)-3-phenyl-4-(3,4,5-trimethoxyanilino)pyrrole-2,5-dione
CID 110559128
3-(2,5-dimethoxyanilino)-1-(furan-2-ylmethyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110600518
N-[4-[1-(furan-2-ylmethyl)-4-(3-methoxyanilino)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110596279
3-(2,3-dimethylanilino)-4-(4-fluorophenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110586124
3-(3,4-dimethoxyphenyl)-1-(furan-2-ylmethyl)-4-(2-hydroxyethylsulfanyl)pyrrole-2,5-dione
CID 110563919
3-[4-(diethylamino)anilino]-1-(furan-2-ylmethyl)-4-(4-methoxyphenyl)pyrrole-2,5-dione
CID 110592674
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(4-fluorophenyl)pyrrole-2,5-dione
CID 110597175
1-benzyl-3-(3,4-dimethoxyphenyl)-4-(3-fluoroanilino)pyrrole-2,5-dione
CID 110596880
3-(4-ethoxyphenyl)-4-(4-ethylanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110587653
3-(1,3-benzodioxol-5-ylamino)-4-(3,4-dimethylphenyl)-1-(furan-2-ylmethyl)pyrrole-2,5-dione
CID 110548628

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione (CID 110596812) is 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is COc1ccc(C2=C(Nc3ccc(F)cc3)C(=O)N(Cc3ccco3)C2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is NZVMRLDURKFRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O5/c1-29-18-10-5-14(12-19(18)30-2)20-21(25-16-8-6-15(24)7-9-16)23(28)26(22(20)27)13-17-4-3-11-31-17/h3-12,25H,13H2,1-2H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione?
3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 422.41 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-4-(4-fluoroanilino)-1-(furan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 110596812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).