methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate

C16H16ClNO3 — CID 107197223

IUPACmethyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
SMILESCCc1ccc(Oc2c(Cl)cc(N)cc2C(=O)OC)cc1
InChIInChI=1S/C16H16ClNO3/c1-3-10-4-6-12(7-5-10)21-15-13(16(19)20-2)8-11(18)9-14(15)17/h4-9H,3,18H2,1-2H3
InChIKeyVXNKWWPDJKGQKR-UHFFFAOYSA-N
MW305.76 g/mol
LogP4.06
Rot. Bonds4

About methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate

methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate (PubChem CID 107197223) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
PubChem CID107197223
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Namemethyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate
SMILESCCc1ccc(Oc2c(Cl)cc(N)cc2C(=O)OC)cc1
InChIInChI=1S/C16H16ClNO3/c1-3-10-4-6-12(7-5-10)21-15-13(16(19)20-2)8-11(18)9-14(15)17/h4-9H,3,18H2,1-2H3
InChIKeyVXNKWWPDJKGQKR-UHFFFAOYSA-N
XLogP4.06
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 ≤ 54.06
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

methyl 5-amino-3-chloro-2-[4-(hydroxymethyl)phenoxy]benzoate
CID 107197740
methyl 5-amino-2-(3-bromo-4-fluorophenoxy)-3-chlorobenzoate
CID 107198122
methyl 5-amino-3-chloro-2-pyridin-3-yloxybenzoate
CID 107197176
5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
methyl 5-amino-3-chloro-2-(1-propylpyrazol-4-yl)oxybenzoate
CID 107198187
methyl 5-amino-3-chloro-2-(4-fluoro-2-methylphenoxy)benzoate
CID 107198080
methyl 5-amino-3-chloro-2-pentoxybenzoate
CID 107197652
methyl 5-amino-3-chloro-2-(2-ethoxyethoxy)benzoate
CID 107197296
methyl 5-amino-3-chloro-2-(1-methoxypropan-2-yloxy)benzoate
CID 107197921
methyl 5-amino-3-chloro-2-(2-cyanophenoxy)benzoate
CID 107197335
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
methyl 5-amino-2-chlorobenzoate
CID 5200412

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate (CID 107197223) is methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate is CCc1ccc(Oc2c(Cl)cc(N)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate?
The InChIKey is VXNKWWPDJKGQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-10-4-6-12(7-5-10)21-15-13(16(19)20-2)8-11(18)9-14(15)17/h4-9H,3,18H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate?
methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate has a molecular weight of 305.76 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-(4-ethylphenoxy)benzoate is sourced from PubChem (CID 107197223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).