2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide

C18H26ClNO4 — CID 118549329

IUPAC2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide
SMILESCCCC(CC)(CCC)CNC(=O)C(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C18H26ClNO4/c1-4-9-18(6-3,10-5-2)11-20-17(24)15(22)12-7-8-13(21)16(23)14(12)19/h7-8,21,23H,4-6,9-11H2,1-3H3,(H,20,24)
InChIKeyVUHMIZPIWIFFNW-UHFFFAOYSA-N
MW355.86 g/mol
LogP4.05
Rot. Bonds9

About 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide

2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide (PubChem CID 118549329) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide
PubChem CID118549329
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Name2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide
SMILESCCCC(CC)(CCC)CNC(=O)C(=O)c1ccc(O)c(O)c1Cl
InChIInChI=1S/C18H26ClNO4/c1-4-9-18(6-3,10-5-2)11-20-17(24)15(22)12-7-8-13(21)16(23)14(12)19/h7-8,21,23H,4-6,9-11H2,1-3H3,(H,20,24)
InChIKeyVUHMIZPIWIFFNW-UHFFFAOYSA-N
XLogP4.05
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide?
The IUPAC name of 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide (CID 118549329) is 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide.
What is the SMILES notation for 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide?
The canonical SMILES for 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide is CCCC(CC)(CCC)CNC(=O)C(=O)c1ccc(O)c(O)c1Cl.
What is the InChIKey of 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide?
The InChIKey is VUHMIZPIWIFFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO4/c1-4-9-18(6-3,10-5-2)11-20-17(24)15(22)12-7-8-13(21)16(23)14(12)19/h7-8,21,23H,4-6,9-11H2,1-3H3,(H,20,24).
What are the key properties of 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide?
2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide has a molecular weight of 355.86 g/mol, XLogP of 4.05, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,4-dihydroxyphenyl)-N-(2-ethyl-2-propylpentyl)-2-oxoacetamide is sourced from PubChem (CID 118549329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).