(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one

C20H15F2I2NO — CID 73055766

IUPAC(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one
SMILESCCCN1C(c2ccc(F)cc2)=C(I)C(=O)/C1=C(\I)c1ccc(F)cc1
InChIInChI=1S/C20H15F2I2NO/c1-2-11-25-18(13-5-9-15(22)10-6-13)17(24)20(26)19(25)16(23)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3/b19-16+
InChIKeyHWNJZAZKTTZCET-KNTRCKAVSA-N
MW577.15 g/mol
LogP6.17
Rot. Bonds4

About (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one

(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one (PubChem CID 73055766) has the molecular formula C20H15F2I2NO and a molecular weight of 577.15 g/mol. Its IUPAC name is (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one.

Molecular Properties

Compound Name(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one
PubChem CID73055766
Molecular FormulaC20H15F2I2NO
Molecular Weight577.15 g/mol
Exact Mass576.92
IUPAC Name(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one
SMILESCCCN1C(c2ccc(F)cc2)=C(I)C(=O)/C1=C(\I)c1ccc(F)cc1
InChIInChI=1S/C20H15F2I2NO/c1-2-11-25-18(13-5-9-15(22)10-6-13)17(24)20(26)19(25)16(23)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3/b19-16+
InChIKeyHWNJZAZKTTZCET-KNTRCKAVSA-N
XLogP6.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.15
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Methyl-2,6-diphenylpyridin-4(1h)-one
CID 292247
3-Phenyl-8a-(trifluoromethyl)indolizin-1-one
CID 162673869
(e)-4-Diethylamino-1,1,1-trifluoro-4-phenyl-3-buten-2-one
CID 129706914
2,6-Bis(4-fluorophenyl)-3,5-diiodo-1-propylpyridin-4-one
CID 73055765
1-(1-benzyl-6-methyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
CID 102429590
1-(1-benzyl-6-ethyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
CID 102429595
3-(Dibenzylamino)-1,1,1-trifluorobutan-2-one
CID 21585359
(R)-3-(Dibenzylamino)-1,1,1-trifluorobutan-2-one
CID 86709201
2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]pentan-3-one
CID 140041696
(Z)-3-[ethenyl-[[2-(4-fluorophenyl)phenyl]methyl]amino]hex-3-en-2-one
CID 144754823
2-(4-Fluorophenyl)-1-methylpyridin-4-one
CID 175852283
2-(4-Fluorophenyl)-1-propan-2-ylpyridin-4-one
CID 175852288

Frequently Asked Questions

What is the IUPAC name of (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one?
The IUPAC name of (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one (CID 73055766) is (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one.
What is the SMILES notation for (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one?
The canonical SMILES for (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one is CCCN1C(c2ccc(F)cc2)=C(I)C(=O)/C1=C(\I)c1ccc(F)cc1.
What is the InChIKey of (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one?
The InChIKey is HWNJZAZKTTZCET-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H15F2I2NO/c1-2-11-25-18(13-5-9-15(22)10-6-13)17(24)20(26)19(25)16(23)12-3-7-14(21)8-4-12/h3-10H,2,11H2,1H3/b19-16+.
What are the key properties of (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one?
(2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one has a molecular weight of 577.15 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-(4-fluorophenyl)-2-[(4-fluorophenyl)-iodomethylidene]-4-iodo-1-propylpyrrol-3-one is sourced from PubChem (CID 73055766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).