2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate

C19H20ClNO6 — CID 55311311

IUPAC2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCCOc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-12(22)21-16-11-18(25-3)17(24-2)10-15(16)19(23)27-8-7-26-14-6-4-5-13(20)9-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyHMKXXMKIFOIDJC-UHFFFAOYSA-N
MW393.82 g/mol
LogP3.55
Rot. Bonds8

About 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate

2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate (PubChem CID 55311311) has the molecular formula C19H20ClNO6 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
PubChem CID55311311
Molecular FormulaC19H20ClNO6
Molecular Weight393.82 g/mol
Exact Mass393.10
IUPAC Name2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(C)=O)c(C(=O)OCCOc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C19H20ClNO6/c1-12(22)21-16-11-18(25-3)17(24-2)10-15(16)19(23)27-8-7-26-14-6-4-5-13(20)9-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,22)
InChIKeyHMKXXMKIFOIDJC-UHFFFAOYSA-N
XLogP3.55
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)ethyl 2,3,4-trimethoxybenzoate
CID 16523899
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
2-(4-cyanophenoxy)ethyl 2-[(2-chlorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 42445805
2-(4-chlorophenoxy)ethyl 2,4,5-trimethoxybenzoate
CID 2488036
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748
N-[4-[2-(3-chlorophenoxy)ethylcarbamoylamino]-2-methoxyphenyl]acetamide
CID 55744579
methyl 4,5-dimethoxy-2-[4-(3-methylphenoxy)butanoylamino]benzoate
CID 8801684
2-(3-chlorophenoxy)ethyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 33419624
N-[2-(3-chlorophenoxy)ethyl]acetamide;ethane
CID 177170822
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
2-(3-bromophenoxy)ethyl 2-methoxybenzoate
CID 55318537
5-(3-chlorophenoxy)pentan-2-one
CID 62030286

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate?
The IUPAC name of 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate (CID 55311311) is 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate.
What is the SMILES notation for 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate?
The canonical SMILES for 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate is COc1cc(NC(C)=O)c(C(=O)OCCOc2cccc(Cl)c2)cc1OC.
What is the InChIKey of 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate?
The InChIKey is HMKXXMKIFOIDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO6/c1-12(22)21-16-11-18(25-3)17(24-2)10-15(16)19(23)27-8-7-26-14-6-4-5-13(20)9-14/h4-6,9-11H,7-8H2,1-3H3,(H,21,22).
What are the key properties of 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate?
2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate has a molecular weight of 393.82 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)ethyl 2-acetamido-4,5-dimethoxybenzoate is sourced from PubChem (CID 55311311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).