ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate

C14H16ClNO3 — CID 47437704

IUPACethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)9-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-5+
InChIKeyLEJDHEJXLPEIPC-VMPITWQZSA-N
MW281.74 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate

ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate (PubChem CID 47437704) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
PubChem CID47437704
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Nameethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c1-2-19-14(18)9-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-5+
InChIKeyLEJDHEJXLPEIPC-VMPITWQZSA-N
XLogP2.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 47123996
(E)-3-(4-chlorophenyl)-N-undecylprop-2-enamide
CID 6006406
3-(4-chlorophenyl)-N-decylprop-2-enamide
CID 4172877
ethyl 4-[3-(3-chlorophenyl)prop-2-enoylamino]butanoate
CID 76872175
ethyl 3-[[2-(4-chlorophenyl)acetyl]amino]propanoate
CID 50851083
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
(2-amino-2-oxoethyl) 3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7827963
ethyl 3-[2-(4-chlorophenyl)ethylcarbamoylamino]propanoate
CID 108892013
ethyl 3-[3-(2-methylpyrazol-3-yl)prop-2-enoylamino]propanoate
CID 76930231
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
ethyl 2-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]acetate
CID 6087824
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate (CID 47437704) is ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate is CCOC(=O)CCNC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is LEJDHEJXLPEIPC-VMPITWQZSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-2-19-14(18)9-10-16-13(17)8-5-11-3-6-12(15)7-4-11/h3-8H,2,9-10H2,1H3,(H,16,17)/b8-5+.
What are the key properties of ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate?
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 281.74 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 47437704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).