methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate

C14H16ClNO4 — CID 146099633

IUPACmethyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)Oc1ccccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-10(20-12-7-4-3-6-11(12)15)14(18)16-9-5-8-13(17)19-2/h3-8,10H,9H2,1-2H3,(H,16,18)/b8-5+
InChIKeyFNDJVHYYSLXRSH-VMPITWQZSA-N
MW297.74 g/mol
LogP1.95
Rot. Bonds6

About methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate

methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate (PubChem CID 146099633) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate
PubChem CID146099633
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Namemethyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C(C)Oc1ccccc1Cl
InChIInChI=1S/C14H16ClNO4/c1-10(20-12-7-4-3-6-11(12)15)14(18)16-9-5-8-13(17)19-2/h3-8,10H,9H2,1-2H3,(H,16,18)/b8-5+
InChIKeyFNDJVHYYSLXRSH-VMPITWQZSA-N
XLogP1.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.95
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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Related Compounds

methyl 3-[2-(2-chlorophenoxy)propanoylamino]propanoate
CID 60739964
2-(2-chlorophenoxy)-N-[(2S)-2-hydroxypropyl]propanamide
CID 83030471
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381
methyl 3-[4-[2-(2-chlorophenoxy)propanoylamino]anilino]-3-oxopropanoate
CID 43887896
2-(2-chlorophenoxy)-N-(2-chloroprop-2-enyl)propanamide
CID 115636700
2-(2-chlorophenoxy)-N-[2-oxo-2-(propan-2-ylamino)ethyl]propanamide
CID 43058809
2-(2-chlorophenoxy)-N-[2-(ethylamino)ethyl]propanamide;hydrochloride
CID 119506587
2-(2-chlorophenoxy)-N-[3-(methylamino)propyl]propanamide;hydrochloride
CID 119431400
2-(2-chlorophenoxy)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111460590
4-[2-(2-chlorophenoxy)propanoylamino]-3-methoxybutanoic acid
CID 103152889
(2S)-2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]propanamide
CID 26529894
2-(2-chlorophenoxy)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 52988547

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate?
The IUPAC name of methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate (CID 146099633) is methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate is COC(=O)/C=C/CNC(=O)C(C)Oc1ccccc1Cl.
What is the InChIKey of methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate?
The InChIKey is FNDJVHYYSLXRSH-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-10(20-12-7-4-3-6-11(12)15)14(18)16-9-5-8-13(17)19-2/h3-8,10H,9H2,1-2H3,(H,16,18)/b8-5+.
What are the key properties of methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate?
methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate has a molecular weight of 297.74 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[2-(2-chlorophenoxy)propanoylamino]but-2-enoate is sourced from PubChem (CID 146099633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).