ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate

C12H15Cl2NO4 — CID 103996535

IUPACethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1c(N)cc(Cl)c(OCCOC)c1Cl
InChIInChI=1S/C12H15Cl2NO4/c1-3-18-12(16)9-8(15)6-7(13)11(10(9)14)19-5-4-17-2/h6H,3-5,15H2,1-2H3
InChIKeyTUPOVFXNQWKIMS-UHFFFAOYSA-N
MW308.16 g/mol
LogP2.78
Rot. Bonds6

About ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate

ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate (PubChem CID 103996535) has the molecular formula C12H15Cl2NO4 and a molecular weight of 308.16 g/mol. Its IUPAC name is ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate.

Molecular Properties

Compound Nameethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate
PubChem CID103996535
Molecular FormulaC12H15Cl2NO4
Molecular Weight308.16 g/mol
Exact Mass307.04
IUPAC Nameethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate
SMILESCCOC(=O)c1c(N)cc(Cl)c(OCCOC)c1Cl
InChIInChI=1S/C12H15Cl2NO4/c1-3-18-12(16)9-8(15)6-7(13)11(10(9)14)19-5-4-17-2/h6H,3-5,15H2,1-2H3
InChIKeyTUPOVFXNQWKIMS-UHFFFAOYSA-N
XLogP2.78
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate?
The IUPAC name of ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate (CID 103996535) is ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate.
What is the SMILES notation for ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate?
The canonical SMILES for ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate is CCOC(=O)c1c(N)cc(Cl)c(OCCOC)c1Cl.
What is the InChIKey of ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate?
The InChIKey is TUPOVFXNQWKIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO4/c1-3-18-12(16)9-8(15)6-7(13)11(10(9)14)19-5-4-17-2/h6H,3-5,15H2,1-2H3.
What are the key properties of ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate?
ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate has a molecular weight of 308.16 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-2,4-dichloro-3-(2-methoxyethoxy)benzoate is sourced from PubChem (CID 103996535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).