5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde

C18H19Cl2FN2O2 — CID 18516027

IUPAC5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde
SMILESCCc1nc(C(=O)c2cc(F)c(Cl)cc2Cl)c(C=O)n1C(CC)CC
InChIInChI=1S/C18H19Cl2FN2O2/c1-4-10(5-2)23-15(9-24)17(22-16(23)6-3)18(25)11-7-14(21)13(20)8-12(11)19/h7-10H,4-6H2,1-3H3
InChIKeyMFEZHTRSUMBLCT-UHFFFAOYSA-N
MW385.27 g/mol
LogP5.30
Rot. Bonds7

About 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde

5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde (PubChem CID 18516027) has the molecular formula C18H19Cl2FN2O2 and a molecular weight of 385.27 g/mol. Its IUPAC name is 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde
PubChem CID18516027
Molecular FormulaC18H19Cl2FN2O2
Molecular Weight385.27 g/mol
Exact Mass384.08
IUPAC Name5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde
SMILESCCc1nc(C(=O)c2cc(F)c(Cl)cc2Cl)c(C=O)n1C(CC)CC
InChIInChI=1S/C18H19Cl2FN2O2/c1-4-10(5-2)23-15(9-24)17(22-16(23)6-3)18(25)11-7-14(21)13(20)8-12(11)19/h7-10H,4-6H2,1-3H3
InChIKeyMFEZHTRSUMBLCT-UHFFFAOYSA-N
XLogP5.30
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde?
The IUPAC name of 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde (CID 18516027) is 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde.
What is the SMILES notation for 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde?
The canonical SMILES for 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde is CCc1nc(C(=O)c2cc(F)c(Cl)cc2Cl)c(C=O)n1C(CC)CC.
What is the InChIKey of 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde?
The InChIKey is MFEZHTRSUMBLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN2O2/c1-4-10(5-2)23-15(9-24)17(22-16(23)6-3)18(25)11-7-14(21)13(20)8-12(11)19/h7-10H,4-6H2,1-3H3.
What are the key properties of 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde?
5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde has a molecular weight of 385.27 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dichloro-5-fluorobenzoyl)-2-ethyl-3-pentan-3-ylimidazole-4-carbaldehyde is sourced from PubChem (CID 18516027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).