ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate

C15H17Cl2NO3 — CID 76922919

IUPACethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-21-15(20)8-9-18(2)14(19)7-4-11-10-12(16)5-6-13(11)17/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXMHKQVVGBREIEN-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.42
Rot. Bonds6

About ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate

ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate (PubChem CID 76922919) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
PubChem CID76922919
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Nameethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
SMILESCCOC(=O)CCN(C)C(=O)C=Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C15H17Cl2NO3/c1-3-21-15(20)8-9-18(2)14(19)7-4-11-10-12(16)5-6-13(11)17/h4-7,10H,3,8-9H2,1-2H3
InChIKeyXMHKQVVGBREIEN-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(2,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923092
methyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76896204
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232
3-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61008614
ethyl 3-[2-(2,4-dichlorophenoxy)ethyl-methylamino]propanoate
CID 62012022
(E)-3-(2,5-dichlorophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 55456685
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
ethyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]propanoate
CID 80642376

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The IUPAC name of ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate (CID 76922919) is ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The canonical SMILES for ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate is CCOC(=O)CCN(C)C(=O)C=Cc1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
The InChIKey is XMHKQVVGBREIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-21-15(20)8-9-18(2)14(19)7-4-11-10-12(16)5-6-13(11)17/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate?
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate has a molecular weight of 330.21 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate is sourced from PubChem (CID 76922919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).