2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

C21H26FN3O5 — CID 54042178

IUPAC2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESCCCCCCC(C(=O)OCC)n1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C21H26FN3O5/c1-3-5-6-7-11-16(21(29)30-4-2)25-12-17(23-13-25)24-19(26)18-14(20(27)28)9-8-10-15(18)22/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLNDADOHZCHVAIH-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.05
Rot. Bonds11

About 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (PubChem CID 54042178) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
PubChem CID54042178
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESCCCCCCC(C(=O)OCC)n1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1
InChIInChI=1S/C21H26FN3O5/c1-3-5-6-7-11-16(21(29)30-4-2)25-12-17(23-13-25)24-19(26)18-14(20(27)28)9-8-10-15(18)22/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyLNDADOHZCHVAIH-UHFFFAOYSA-N
XLogP4.05
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (CID 54042178) is 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is CCCCCCC(C(=O)OCC)n1cnc(NC(=O)c2c(F)cccc2C(=O)O)c1.
What is the InChIKey of 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The InChIKey is LNDADOHZCHVAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-3-5-6-7-11-16(21(29)30-4-2)25-12-17(23-13-25)24-19(26)18-14(20(27)28)9-8-10-15(18)22/h8-10,12-13,16H,3-7,11H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid has a molecular weight of 419.45 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1-ethoxy-1-oxooctan-2-yl)imidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 54042178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).