methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate

C18H19Cl2NO3 — CID 18803235

IUPACmethyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19Cl2NO3/c1-11-8-14(9-12(2)17(11)20)24-7-6-21-16-5-4-13(19)10-15(16)18(22)23-3/h4-5,8-10,21H,6-7H2,1-3H3
InChIKeyXFHRYKGVNWYOTA-UHFFFAOYSA-N
MW368.26 g/mol
LogP4.89
Rot. Bonds6

About methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate

methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate (PubChem CID 18803235) has the molecular formula C18H19Cl2NO3 and a molecular weight of 368.26 g/mol. Its IUPAC name is methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
PubChem CID18803235
Molecular FormulaC18H19Cl2NO3
Molecular Weight368.26 g/mol
Exact Mass367.07
IUPAC Namemethyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C18H19Cl2NO3/c1-11-8-14(9-12(2)17(11)20)24-7-6-21-16-5-4-13(19)10-15(16)18(22)23-3/h4-5,8-10,21H,6-7H2,1-3H3
InChIKeyXFHRYKGVNWYOTA-UHFFFAOYSA-N
XLogP4.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 54.89
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

methyl 2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]-5-methylbenzoate
CID 18802563
methyl 5-chloro-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803242
2,4-dichloro-N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]aniline
CID 54795888
methyl 5-chloro-2-[4-(4-methylphenoxy)butylamino]benzoate
CID 18803254
5-bromo-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoic acid
CID 18802988
methyl 5-chloro-2-(pentylamino)benzoate
CID 18803223
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372
methyl 5-bromo-2-[3-(3,5-dimethylphenoxy)propylamino]benzoate
CID 18803047
methyl 5-chloro-2-(2,2-dimethoxyethylamino)benzoate
CID 63685157
methyl 5-bromo-2-[3-(3,4-dichlorophenoxy)propylamino]benzoate
CID 18803050
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-4-methoxyaniline
CID 54796773
2-[2-(4-chloro-3-methylphenoxy)ethylamino]-5-methylbenzoic acid
CID 18802514

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate?
The IUPAC name of methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate (CID 18803235) is methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate is COC(=O)c1cc(Cl)ccc1NCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate?
The InChIKey is XFHRYKGVNWYOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2NO3/c1-11-8-14(9-12(2)17(11)20)24-7-6-21-16-5-4-13(19)10-15(16)18(22)23-3/h4-5,8-10,21H,6-7H2,1-3H3.
What are the key properties of methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate?
methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate has a molecular weight of 368.26 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[2-(4-chloro-3,5-dimethylphenoxy)ethylamino]benzoate is sourced from PubChem (CID 18803235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).