ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate

C16H16ClNO3 — CID 61306317

IUPACethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Oc1ccc(Cl)cc1C
InChIInChI=1S/C16H16ClNO3/c1-3-20-16(19)13-9-12(18)5-7-15(13)21-14-6-4-11(17)8-10(14)2/h4-9H,3,18H2,1-2H3
InChIKeyOCHANBOMSLMWRK-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.20
Rot. Bonds4

About ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate

ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate (PubChem CID 61306317) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate.

Molecular Properties

Compound Nameethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate
PubChem CID61306317
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate
SMILESCCOC(=O)c1cc(N)ccc1Oc1ccc(Cl)cc1C
InChIInChI=1S/C16H16ClNO3/c1-3-20-16(19)13-9-12(18)5-7-15(13)21-14-6-4-11(17)8-10(14)2/h4-9H,3,18H2,1-2H3
InChIKeyOCHANBOMSLMWRK-UHFFFAOYSA-N
XLogP4.20
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-2-methoxybenzoate
CID 22180184
ethyl 5-chloro-2-phenoxybenzoate
CID 11652014
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
ethyl 5-amino-2-(4-chloroanilino)benzoate
CID 61306369
ethyl 5-amino-2-(3-methylphenoxy)benzoate
CID 61305399
methyl 5-amino-2-(4-bromo-2-methylphenoxy)benzoate
CID 63217059
ethyl 5-amino-2-(2-propoxyethoxy)benzoate
CID 55232457
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
5-amino-2-(2,4-dichlorophenoxy)benzoic acid
CID 54888100
ethyl 5-amino-2-(3-fluoropropoxy)benzoate
CID 106955925
5-amino-N-(5-chloro-2-ethoxyphenyl)-2-methylbenzamide
CID 61290409
ethyl 2-acetyl-4-aminobenzoate
CID 70477143

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate?
The IUPAC name of ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate (CID 61306317) is ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate.
What is the SMILES notation for ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate?
The canonical SMILES for ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate is CCOC(=O)c1cc(N)ccc1Oc1ccc(Cl)cc1C.
What is the InChIKey of ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate?
The InChIKey is OCHANBOMSLMWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-20-16(19)13-9-12(18)5-7-15(13)21-14-6-4-11(17)8-10(14)2/h4-9H,3,18H2,1-2H3.
What are the key properties of ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate?
ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate has a molecular weight of 305.76 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-(4-chloro-2-methylphenoxy)benzoate is sourced from PubChem (CID 61306317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).