methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate

C20H21Cl2NO4 — CID 52576373

IUPACmethyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-23(13-14-5-7-15(8-6-14)20(25)26-2)19(24)4-3-11-27-18-10-9-16(21)12-17(18)22/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyBWNCIXODSFHIJX-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.60
Rot. Bonds8

About methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate

methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate (PubChem CID 52576373) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate
PubChem CID52576373
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Namemethyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-23(13-14-5-7-15(8-6-14)20(25)26-2)19(24)4-3-11-27-18-10-9-16(21)12-17(18)22/h5-10,12H,3-4,11,13H2,1-2H3
InChIKeyBWNCIXODSFHIJX-UHFFFAOYSA-N
XLogP4.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-4-(2,4-dichlorophenoxy)-N-methylbutanamide
CID 55372070
methyl 4-[[3-(3,4-dimethoxyphenyl)propanoyl-methylamino]methyl]benzoate
CID 37418458
N,N-di(butan-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4181980
3-(2,4-dichlorophenoxy)-N-methylpropanehydrazide
CID 116820473
3-(2-chloro-4-fluorophenoxy)-N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 55772529
4-(2,4-dichlorophenoxy)-N-ethyl-N-propylbutanamide
CID 162432622
methyl 4-[[[2-(2,4-dichlorophenoxy)acetyl]amino]carbamoyl]benzoate
CID 17178356
methyl 4-[[[4-chloro-2-(hydroxyamino)benzoyl]-methylamino]methyl]benzoate
CID 138737504
N-(3-amino-2,2-dimethylpropyl)-3-(2,4-dichlorophenoxy)-N-methylpropanamide;hydrochloride
CID 119655726
4-(2,4-dichlorophenoxy)-N-ethoxybutanamide
CID 52540404
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate (CID 52576373) is methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)CCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate?
The InChIKey is BWNCIXODSFHIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-23(13-14-5-7-15(8-6-14)20(25)26-2)19(24)4-3-11-27-18-10-9-16(21)12-17(18)22/h5-10,12H,3-4,11,13H2,1-2H3.
What are the key properties of methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate?
methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate has a molecular weight of 410.30 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2,4-dichlorophenoxy)butanoyl-methylamino]methyl]benzoate is sourced from PubChem (CID 52576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).