4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid

C22H15FN2O5 — CID 69330552

IUPAC4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)cc3)o2)N1
InChIInChI=1S/C22H15FN2O5/c23-15-7-1-12(2-8-15)11-16(19-20(26)25-22(29)24-19)18-10-9-17(30-18)13-3-5-14(6-4-13)21(27)28/h1-10H,11H2,(H,27,28)(H2,24,25,26,29)/b19-16-
InChIKeyHEDPXZUCONGVHE-MNDPQUGUSA-N
MW406.37 g/mol
LogP3.58
Rot. Bonds5

About 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid

4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid (PubChem CID 69330552) has the molecular formula C22H15FN2O5 and a molecular weight of 406.37 g/mol. Its IUPAC name is 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
PubChem CID69330552
Molecular FormulaC22H15FN2O5
Molecular Weight406.37 g/mol
Exact Mass406.10
IUPAC Name4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid
SMILESO=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)cc3)o2)N1
InChIInChI=1S/C22H15FN2O5/c23-15-7-1-12(2-8-15)11-16(19-20(26)25-22(29)24-19)18-10-9-17(30-18)13-3-5-14(6-4-13)21(27)28/h1-10H,11H2,(H,27,28)(H2,24,25,26,29)/b19-16-
InChIKeyHEDPXZUCONGVHE-MNDPQUGUSA-N
XLogP3.58
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.58
H-Bond Donors ≤ 53
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 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The IUPAC name of 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid (CID 69330552) is 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid is O=C1NC(=O)/C(=C(\Cc2ccc(F)cc2)c2ccc(-c3ccc(C(=O)O)cc3)o2)N1.
What is the InChIKey of 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
The InChIKey is HEDPXZUCONGVHE-MNDPQUGUSA-N. The full InChI is InChI=1S/C22H15FN2O5/c23-15-7-1-12(2-8-15)11-16(19-20(26)25-22(29)24-19)18-10-9-17(30-18)13-3-5-14(6-4-13)21(27)28/h1-10H,11H2,(H,27,28)(H2,24,25,26,29)/b19-16-.
What are the key properties of 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid?
4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid has a molecular weight of 406.37 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1Z)-1-(2,5-dioxoimidazolidin-4-ylidene)-2-(4-fluorophenyl)ethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 69330552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).