methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate

C17H23Cl2NO4 — CID 112791614

IUPACmethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C17H23Cl2NO4/c1-4-11(2)16(17(22)23-3)20-15(21)6-5-9-24-14-8-7-12(18)10-13(14)19/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyGPNKFTIMRATQFM-UHFFFAOYSA-N
MW376.28 g/mol
LogP3.86
Rot. Bonds9

About methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate

methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate (PubChem CID 112791614) has the molecular formula C17H23Cl2NO4 and a molecular weight of 376.28 g/mol. Its IUPAC name is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate
PubChem CID112791614
Molecular FormulaC17H23Cl2NO4
Molecular Weight376.28 g/mol
Exact Mass375.10
IUPAC Namemethyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C17H23Cl2NO4/c1-4-11(2)16(17(22)23-3)20-15(21)6-5-9-24-14-8-7-12(18)10-13(14)19/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,20,21)
InChIKeyGPNKFTIMRATQFM-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenoxy)-N-[2-[4-(2,4-dichlorophenoxy)butanoylamino]propyl]butanamide
CID 3619651
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 18202404
N,N-di(butan-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4181980
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
4-(2,4-dichlorophenoxy)-N-(3-methoxypropyl)butanamide
CID 2227549
4-(2,4-dichlorophenoxy)-N-[3-(propanoylamino)phenyl]butanamide
CID 17188242
[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 18201939
4-(2,4-dichlorophenoxy)-N-[1-(oxolan-2-yl)ethyl]butanamide
CID 17330428
4-(2,4-dichlorophenoxy)-N-prop-2-ynylbutanamide
CID 30600735
4-(2,4-dichlorophenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 2282471

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate (CID 112791614) is methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate is CCC(C)C(NC(=O)CCCOc1ccc(Cl)cc1Cl)C(=O)OC.
What is the InChIKey of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate?
The InChIKey is GPNKFTIMRATQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23Cl2NO4/c1-4-11(2)16(17(22)23-3)20-15(21)6-5-9-24-14-8-7-12(18)10-13(14)19/h7-8,10-11,16H,4-6,9H2,1-3H3,(H,20,21).
What are the key properties of methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate?
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate has a molecular weight of 376.28 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-3-methylpentanoate is sourced from PubChem (CID 112791614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).