6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid

C15H20ClNO4 — CID 43238400

IUPAC6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-11(21-13-8-6-12(16)7-9-13)15(20)17-10-4-2-3-5-14(18)19/h6-9,11H,2-5,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyXJOBHVNHLKZZRJ-UHFFFAOYSA-N
MW313.78 g/mol
LogP2.87
Rot. Bonds9

About 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid

6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid (PubChem CID 43238400) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
PubChem CID43238400
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid
SMILESCC(Oc1ccc(Cl)cc1)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C15H20ClNO4/c1-11(21-13-8-6-12(16)7-9-13)15(20)17-10-4-2-3-5-14(18)19/h6-9,11H,2-5,10H2,1H3,(H,17,20)(H,18,19)
InChIKeyXJOBHVNHLKZZRJ-UHFFFAOYSA-N
XLogP2.87
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 52.87
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

2-(4-chlorophenoxy)-N-[3-[2-(4-chlorophenoxy)propanoylamino]propyl]propanamide
CID 4944309
5-[2-(4-chloro-3-methylphenoxy)propanoylamino]pentanoic acid
CID 119235299
4-[2-(3,5-dichlorophenoxy)propanoylamino]butanoic acid
CID 119170699
(2S)-2-phenoxy-N-[9-[[(2S)-2-phenoxypropanoyl]amino]nonyl]propanamide
CID 28839964
4-[1-(4-chlorophenoxy)ethylcarbamoylamino]butanoic acid
CID 108879787
4-[2-(2,4-dichlorophenoxy)propanoylamino]butanoic acid
CID 43239301
(2S)-4-[2-(4-chlorophenoxy)propanoylamino]-2-hydroxybutanoic acid
CID 107834513
methyl 6-[2-(4-methoxyphenoxy)propanoylamino]hexanoate
CID 46481594
(2R)-2-(4-chlorophenoxy)-N-[2-(dimethylamino)ethyl]propanamide
CID 41368435
2-(4-chlorophenoxy)-N-[2-(propanoylamino)ethyl]propanamide
CID 108541480
6-[2-(2-chloro-4-fluorophenoxy)propanoylamino]hexanoic acid
CID 119220168
3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]propanoic acid
CID 93306205

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid?
The IUPAC name of 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid (CID 43238400) is 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid.
What is the SMILES notation for 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid?
The canonical SMILES for 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid is CC(Oc1ccc(Cl)cc1)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid?
The InChIKey is XJOBHVNHLKZZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO4/c1-11(21-13-8-6-12(16)7-9-13)15(20)17-10-4-2-3-5-14(18)19/h6-9,11H,2-5,10H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid?
6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid has a molecular weight of 313.78 g/mol, XLogP of 2.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-chlorophenoxy)propanoylamino]hexanoic acid is sourced from PubChem (CID 43238400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).