3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

C22H16FN3O4 — CID 7046122

IUPAC3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/b19-12-
InChIKeyKGNMPMDKCLEBKG-UNOMPAQXSA-N
MW405.39 g/mol
LogP3.41
Rot. Bonds5

About 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 7046122) has the molecular formula C22H16FN3O4 and a molecular weight of 405.39 g/mol. Its IUPAC name is 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID7046122
Molecular FormulaC22H16FN3O4
Molecular Weight405.39 g/mol
Exact Mass405.11
IUPAC Name3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1
InChIInChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/b19-12-
InChIKeyKGNMPMDKCLEBKG-UNOMPAQXSA-N
XLogP3.41
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 7046122) is 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(O)c1cccc(-n2cccc2/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)c1.
What is the InChIKey of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is KGNMPMDKCLEBKG-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H16FN3O4/c23-16-8-6-14(7-9-16)13-26-20(27)19(24-22(26)30)12-18-5-2-10-25(18)17-4-1-3-15(11-17)21(28)29/h1-12H,13H2,(H,24,30)(H,28,29)/b19-12-.
What are the key properties of 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 405.39 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 7046122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).