methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate

C13H15ClFNO3 — CID 129276263

IUPACmethyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\CN)C(=O)OC)c(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-19-10-5-4-8(12(15)11(10)14)6-9(7-16)13(17)18-2/h4-6H,3,7,16H2,1-2H3/b9-6+
InChIKeyGQEXABJMSYHYHW-RMKNXTFCSA-N
MW287.72 g/mol
LogP2.39
Rot. Bonds5

About methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate

methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate (PubChem CID 129276263) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate
PubChem CID129276263
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Namemethyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate
SMILESCCOc1ccc(/C=C(\CN)C(=O)OC)c(F)c1Cl
InChIInChI=1S/C13H15ClFNO3/c1-3-19-10-5-4-8(12(15)11(10)14)6-9(7-16)13(17)18-2/h4-6H,3,7,16H2,1-2H3/b9-6+
InChIKeyGQEXABJMSYHYHW-RMKNXTFCSA-N
XLogP2.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate (CID 129276263) is methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate is CCOc1ccc(/C=C(\CN)C(=O)OC)c(F)c1Cl.
What is the InChIKey of methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate?
The InChIKey is GQEXABJMSYHYHW-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-3-19-10-5-4-8(12(15)11(10)14)6-9(7-16)13(17)18-2/h4-6H,3,7,16H2,1-2H3/b9-6+.
What are the key properties of methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate?
methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate has a molecular weight of 287.72 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(aminomethyl)-3-(3-chloro-4-ethoxy-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 129276263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).