5-(4-hexoxyanilino)-5-oxopentanoic acid

C17H25NO4 — CID 4939430

IUPAC5-(4-hexoxyanilino)-5-oxopentanoic acid
SMILESCCCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-2-3-4-5-13-22-15-11-9-14(10-12-15)18-16(19)7-6-8-17(20)21/h9-12H,2-8,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNJAIFPPDRNZRJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP3.84
Rot. Bonds11

About 5-(4-hexoxyanilino)-5-oxopentanoic acid

5-(4-hexoxyanilino)-5-oxopentanoic acid (PubChem CID 4939430) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-(4-hexoxyanilino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-hexoxyanilino)-5-oxopentanoic acid
PubChem CID4939430
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name5-(4-hexoxyanilino)-5-oxopentanoic acid
SMILESCCCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-2-3-4-5-13-22-15-11-9-14(10-12-15)18-16(19)7-6-8-17(20)21/h9-12H,2-8,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyRNJAIFPPDRNZRJ-UHFFFAOYSA-N
XLogP3.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
N-(4-decoxyphenyl)butanamide
CID 143303175
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-[4-(6-oxohexoxy)phenyl]hexanamide
CID 54463406
N-(4-butoxyphenyl)butanamide
CID 4939679
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
[4-[[10-[4-(4-octoxybenzoyl)oxyanilino]-10-oxodecanoyl]amino]phenyl] 4-octoxybenzoate
CID 102213434
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
3-phenylpropyl 5-(4-heptoxyanilino)-5-oxopentanoate
CID 4951564
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
N-[4-[4-(heptanoylamino)phenoxy]phenyl]heptanamide
CID 3351099

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexoxyanilino)-5-oxopentanoic acid?
The IUPAC name of 5-(4-hexoxyanilino)-5-oxopentanoic acid (CID 4939430) is 5-(4-hexoxyanilino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-hexoxyanilino)-5-oxopentanoic acid?
The canonical SMILES for 5-(4-hexoxyanilino)-5-oxopentanoic acid is CCCCCCOc1ccc(NC(=O)CCCC(=O)O)cc1.
What is the InChIKey of 5-(4-hexoxyanilino)-5-oxopentanoic acid?
The InChIKey is RNJAIFPPDRNZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-3-4-5-13-22-15-11-9-14(10-12-15)18-16(19)7-6-8-17(20)21/h9-12H,2-8,13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-(4-hexoxyanilino)-5-oxopentanoic acid?
5-(4-hexoxyanilino)-5-oxopentanoic acid has a molecular weight of 307.39 g/mol, XLogP of 3.84, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexoxyanilino)-5-oxopentanoic acid is sourced from PubChem (CID 4939430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).