2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

C21H26FN3O5 — CID 67769805

IUPAC2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESCCCCCCn1cc(NC(=O)c2c(F)cccc2C(=O)O)nc1CC(=O)OCC
InChIInChI=1S/C21H26FN3O5/c1-3-5-6-7-11-25-13-16(23-17(25)12-18(26)30-4-2)24-20(27)19-14(21(28)29)9-8-10-15(19)22/h8-10,13H,3-7,11-12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyPORDKAYEHIMXEX-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.66
Rot. Bonds11

About 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid

2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (PubChem CID 67769805) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
PubChem CID67769805
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid
SMILESCCCCCCn1cc(NC(=O)c2c(F)cccc2C(=O)O)nc1CC(=O)OCC
InChIInChI=1S/C21H26FN3O5/c1-3-5-6-7-11-25-13-16(23-17(25)12-18(26)30-4-2)24-20(27)19-14(21(28)29)9-8-10-15(19)22/h8-10,13H,3-7,11-12H2,1-2H3,(H,24,27)(H,28,29)
InChIKeyPORDKAYEHIMXEX-UHFFFAOYSA-N
XLogP3.66
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 ≤ 53.66
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-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The IUPAC name of 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid (CID 67769805) is 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is CCCCCCn1cc(NC(=O)c2c(F)cccc2C(=O)O)nc1CC(=O)OCC.
What is the InChIKey of 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
The InChIKey is PORDKAYEHIMXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-3-5-6-7-11-25-13-16(23-17(25)12-18(26)30-4-2)24-20(27)19-14(21(28)29)9-8-10-15(19)22/h8-10,13H,3-7,11-12H2,1-2H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid?
2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid has a molecular weight of 419.45 g/mol, XLogP of 3.66, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-2-oxoethyl)-1-hexylimidazol-4-yl]carbamoyl]-3-fluorobenzoic acid is sourced from PubChem (CID 67769805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).