methyl 5-amino-2-(4-ethoxyphenyl)benzoate

C16H17NO3 — CID 168665644

IUPACmethyl 5-amino-2-(4-ethoxyphenyl)benzoate
SMILESCCOc1ccc(-c2ccc(N)cc2C(=O)OC)cc1
InChIInChI=1S/C16H17NO3/c1-3-20-13-7-4-11(5-8-13)14-9-6-12(17)10-15(14)16(18)19-2/h4-10H,3,17H2,1-2H3
InChIKeyZUHQYCSQIKAXOI-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.12
Rot. Bonds4

About methyl 5-amino-2-(4-ethoxyphenyl)benzoate

methyl 5-amino-2-(4-ethoxyphenyl)benzoate (PubChem CID 168665644) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl 5-amino-2-(4-ethoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-(4-ethoxyphenyl)benzoate
PubChem CID168665644
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Namemethyl 5-amino-2-(4-ethoxyphenyl)benzoate
SMILESCCOc1ccc(-c2ccc(N)cc2C(=O)OC)cc1
InChIInChI=1S/C16H17NO3/c1-3-20-13-7-4-11(5-8-13)14-9-6-12(17)10-15(14)16(18)19-2/h4-10H,3,17H2,1-2H3
InChIKeyZUHQYCSQIKAXOI-UHFFFAOYSA-N
XLogP3.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-(4-ethoxyphenyl)benzoate?
The IUPAC name of methyl 5-amino-2-(4-ethoxyphenyl)benzoate (CID 168665644) is methyl 5-amino-2-(4-ethoxyphenyl)benzoate.
What is the SMILES notation for methyl 5-amino-2-(4-ethoxyphenyl)benzoate?
The canonical SMILES for methyl 5-amino-2-(4-ethoxyphenyl)benzoate is CCOc1ccc(-c2ccc(N)cc2C(=O)OC)cc1.
What is the InChIKey of methyl 5-amino-2-(4-ethoxyphenyl)benzoate?
The InChIKey is ZUHQYCSQIKAXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-3-20-13-7-4-11(5-8-13)14-9-6-12(17)10-15(14)16(18)19-2/h4-10H,3,17H2,1-2H3.
What are the key properties of methyl 5-amino-2-(4-ethoxyphenyl)benzoate?
methyl 5-amino-2-(4-ethoxyphenyl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-(4-ethoxyphenyl)benzoate is sourced from PubChem (CID 168665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).