[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

C20H21Cl2NO4 — CID 3313214

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-14-4-6-15(7-5-14)12-23-19(24)13-27-20(25)3-2-10-26-18-9-8-16(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyPKKWIUGCNKBRDC-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.32
Rot. Bonds9

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (PubChem CID 3313214) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
PubChem CID3313214
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate
SMILESCc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-14-4-6-15(7-5-14)12-23-19(24)13-27-20(25)3-2-10-26-18-9-8-16(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyPKKWIUGCNKBRDC-UHFFFAOYSA-N
XLogP4.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.32
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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Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate (CID 3313214) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is Cc1ccc(CNC(=O)COC(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
The InChIKey is PKKWIUGCNKBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-14-4-6-15(7-5-14)12-23-19(24)13-27-20(25)3-2-10-26-18-9-8-16(21)11-17(18)22/h4-9,11H,2-3,10,12-13H2,1H3,(H,23,24).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate has a molecular weight of 410.30 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(2,4-dichlorophenoxy)butanoate is sourced from PubChem (CID 3313214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).