methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate

C15H17ClFNO3 — CID 61010334

IUPACmethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-3-18(9-8-15(20)21-2)14(19)7-5-11-4-6-13(17)12(16)10-11/h4-7,10H,3,8-9H2,1-2H3/b7-5+
InChIKeyKWIYWZHTRQTGCT-FNORWQNLSA-N
MW313.76 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate

methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate (PubChem CID 61010334) has the molecular formula C15H17ClFNO3 and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate
PubChem CID61010334
Molecular FormulaC15H17ClFNO3
Molecular Weight313.76 g/mol
Exact Mass313.09
IUPAC Namemethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H17ClFNO3/c1-3-18(9-8-15(20)21-2)14(19)7-5-11-4-6-13(17)12(16)10-11/h4-7,10H,3,8-9H2,1-2H3/b7-5+
InChIKeyKWIYWZHTRQTGCT-FNORWQNLSA-N
XLogP2.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate (CID 61010334) is methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The canonical SMILES for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate?
The InChIKey is KWIYWZHTRQTGCT-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17ClFNO3/c1-3-18(9-8-15(20)21-2)14(19)7-5-11-4-6-13(17)12(16)10-11/h4-7,10H,3,8-9H2,1-2H3/b7-5+.
What are the key properties of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate?
methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate has a molecular weight of 313.76 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]propanoate is sourced from PubChem (CID 61010334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).