2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate

C21H21Cl4NO6 — CID 169177801

IUPAC2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCCN(C)CCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl4NO6/c1-26(7-9-30-18(27)12-32-17-6-3-13(22)11-16(17)25)8-10-31-21(28)19-14(23)4-5-15(24)20(19)29-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZXOYWNRZZGPNOW-UHFFFAOYSA-N
MW525.21 g/mol
LogP5.02
Rot. Bonds11

About 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate

2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate (PubChem CID 169177801) has the molecular formula C21H21Cl4NO6 and a molecular weight of 525.21 g/mol. Its IUPAC name is 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate
PubChem CID169177801
Molecular FormulaC21H21Cl4NO6
Molecular Weight525.21 g/mol
Exact Mass523.01
IUPAC Name2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)OCCN(C)CCOC(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H21Cl4NO6/c1-26(7-9-30-18(27)12-32-17-6-3-13(22)11-16(17)25)8-10-31-21(28)19-14(23)4-5-15(24)20(19)29-2/h3-6,11H,7-10,12H2,1-2H3
InChIKeyZXOYWNRZZGPNOW-UHFFFAOYSA-N
XLogP5.02
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.21
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate with MolForge

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Related Compounds

2-[cyano(methyl)amino]ethyl 2-(2,4-dichlorophenoxy)acetate
CID 110191882
butyl 2-(2,4-dichlorophenoxy)acetate
CID 7206
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
ethyl 2-(2,4-dichlorophenoxy)acetate
CID 10780
2-aminoethyl 3,6-dichloro-2-methoxybenzoate;hydrochloride
CID 169177858
but-3-enyl 2-(2,4-dichlorophenoxy)acetate
CID 57097632
hexadecyl 2-(2,4-dichlorophenoxy)acetate
CID 154124758
dodecyl 2-(2,4-dichlorophenoxy)acetate
CID 6454472
2-(ethyldisulfanyl)ethyl 2-(2,4-dichlorophenoxy)acetate
CID 57200637
N'-[2-(2,4-dichlorophenoxy)ethyl]-N'-methylethane-1,2-diamine
CID 62688620
2-methylprop-2-enyl 2-(2,4-dichlorophenoxy)acetate
CID 170555198
sodium [2-(2,4-dichlorophenoxy)acetyl]oxymethyl-methoxyphosphinate
CID 23664115

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate?
The IUPAC name of 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate (CID 169177801) is 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate.
What is the SMILES notation for 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate?
The canonical SMILES for 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate is COc1c(Cl)ccc(Cl)c1C(=O)OCCN(C)CCOC(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate?
The InChIKey is ZXOYWNRZZGPNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl4NO6/c1-26(7-9-30-18(27)12-32-17-6-3-13(22)11-16(17)25)8-10-31-21(28)19-14(23)4-5-15(24)20(19)29-2/h3-6,11H,7-10,12H2,1-2H3.
What are the key properties of 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate?
2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate has a molecular weight of 525.21 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,4-dichlorophenoxy)acetyl]oxyethyl-methylamino]ethyl 3,6-dichloro-2-methoxybenzoate is sourced from PubChem (CID 169177801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).