4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid

C17H23NO5 — CID 110442715

IUPAC4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
SMILESCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-2-3-4-5-12-23-17(22)13-6-8-14(9-7-13)18-15(19)10-11-16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyCWZLYBLWHFEYIC-UHFFFAOYSA-N
MW321.37 g/mol
LogP3.23
Rot. Bonds10

About 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid

4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid (PubChem CID 110442715) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
PubChem CID110442715
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid
SMILESCCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1
InChIInChI=1S/C17H23NO5/c1-2-3-4-5-12-23-17(22)13-6-8-14(9-7-13)18-15(19)10-11-16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21)
InChIKeyCWZLYBLWHFEYIC-UHFFFAOYSA-N
XLogP3.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(decanoylamino)benzoate
CID 3404776
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]benzoate
CID 108808160
pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
CID 19173316
hexyl 4-[4-(2,4-dimethylphenoxy)butanoylamino]benzoate
CID 19177713
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
pentyl 4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19169158
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525

Frequently Asked Questions

What is the IUPAC name of 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid?
The IUPAC name of 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid (CID 110442715) is 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid is CCCCCCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1.
What is the InChIKey of 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid?
The InChIKey is CWZLYBLWHFEYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-2-3-4-5-12-23-17(22)13-6-8-14(9-7-13)18-15(19)10-11-16(20)21/h6-9H,2-5,10-12H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid?
4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid has a molecular weight of 321.37 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hexoxycarbonylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 110442715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).