[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid

C22H20FN3O3 — CID 54512918

IUPAC[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)O)c2)n1CC=C=O
InChIInChI=1S/C22H20FN3O3/c1-14(2)21-25-19(15-7-9-17(23)10-8-15)20(26(21)11-4-12-27)16-5-3-6-18(13-16)24-22(28)29/h3-10,13-14,24H,11H2,1-2H3,(H,28,29)
InChIKeyYKKFNPSGSAKGCI-UHFFFAOYSA-N
MW393.42 g/mol
LogP4.96
Rot. Bonds6

About [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid

[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid (PubChem CID 54512918) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid
PubChem CID54512918
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC Name[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid
SMILESCC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)O)c2)n1CC=C=O
InChIInChI=1S/C22H20FN3O3/c1-14(2)21-25-19(15-7-9-17(23)10-8-15)20(26(21)11-4-12-27)16-5-3-6-18(13-16)24-22(28)29/h3-10,13-14,24H,11H2,1-2H3,(H,28,29)
InChIKeyYKKFNPSGSAKGCI-UHFFFAOYSA-N
XLogP4.96
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid?
The IUPAC name of [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid (CID 54512918) is [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid.
What is the SMILES notation for [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid?
The canonical SMILES for [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid is CC(C)c1nc(-c2ccc(F)cc2)c(-c2cccc(NC(=O)O)c2)n1CC=C=O.
What is the InChIKey of [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid?
The InChIKey is YKKFNPSGSAKGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O3/c1-14(2)21-25-19(15-7-9-17(23)10-8-15)20(26(21)11-4-12-27)16-5-3-6-18(13-16)24-22(28)29/h3-10,13-14,24H,11H2,1-2H3,(H,28,29).
What are the key properties of [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid?
[3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid has a molecular weight of 393.42 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4-fluorophenyl)-3-(3-oxoprop-2-enyl)-2-propan-2-ylimidazol-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 54512918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).