ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate

C14H15ClFNO3 — CID 76912232

IUPACethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFNO3/c1-3-20-14(19)9-17(2)13(18)7-5-10-4-6-12(16)11(15)8-10/h4-8H,3,9H2,1-2H3
InChIKeyYLXCLWYIKSKECH-UHFFFAOYSA-N
MW299.73 g/mol
LogP2.51
Rot. Bonds5

About ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate

ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate (PubChem CID 76912232) has the molecular formula C14H15ClFNO3 and a molecular weight of 299.73 g/mol. Its IUPAC name is ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
PubChem CID76912232
Molecular FormulaC14H15ClFNO3
Molecular Weight299.73 g/mol
Exact Mass299.07
IUPAC Nameethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
SMILESCCOC(=O)CN(C)C(=O)C=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H15ClFNO3/c1-3-20-14(19)9-17(2)13(18)7-5-10-4-6-12(16)11(15)8-10/h4-8H,3,9H2,1-2H3
InChIKeyYLXCLWYIKSKECH-UHFFFAOYSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.73
LogP ≤ 52.51
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

(E)-N-[2-(4-chloroanilino)-2-oxoethyl]-3-(3-chloro-4-fluorophenyl)-N-methylprop-2-enamide
CID 9417262
(Z)-3-(3-chloro-4-fluorophenyl)-N,N-diethylprop-2-enamide
CID 97305606
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
2-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]-ethylamino]acetic acid
CID 54901316
ethyl 2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]-methylamino]acetate
CID 55007873
ethyl 3-[3-(2,5-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76922919
ethyl 3-[3-(2,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923092
methyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76909923
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428
ethyl 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetate
CID 2219448

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate?
The IUPAC name of ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate (CID 76912232) is ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate is CCOC(=O)CN(C)C(=O)C=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate?
The InChIKey is YLXCLWYIKSKECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFNO3/c1-3-20-14(19)9-17(2)13(18)7-5-10-4-6-12(16)11(15)8-10/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate?
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate has a molecular weight of 299.73 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate is sourced from PubChem (CID 76912232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).