[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate

C20H19Cl2NO4 — CID 55323398

IUPAC[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)C=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-23(12-14-6-8-15(26-2)9-7-14)19(24)13-27-20(25)11-10-16-17(21)4-3-5-18(16)22/h3-11H,12-13H2,1-2H3
InChIKeyGATBEZRUZHDGDZ-UHFFFAOYSA-N
MW408.28 g/mol
LogP4.22
Rot. Bonds7

About [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate

[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate (PubChem CID 55323398) has the molecular formula C20H19Cl2NO4 and a molecular weight of 408.28 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
PubChem CID55323398
Molecular FormulaC20H19Cl2NO4
Molecular Weight408.28 g/mol
Exact Mass407.07
IUPAC Name[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
SMILESCOc1ccc(CN(C)C(=O)COC(=O)C=Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C20H19Cl2NO4/c1-23(12-14-6-8-15(26-2)9-7-14)19(24)13-27-20(25)11-10-16-17(21)4-3-5-18(16)22/h3-11H,12-13H2,1-2H3
InChIKeyGATBEZRUZHDGDZ-UHFFFAOYSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9080710
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
(E)-3-(2,3-dichlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 39972101
[2-[(4-ethoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485600
[2-[(3-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527490
[2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289012
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333408
[2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-2-oxoethyl] 2-(3-methoxyphenyl)acetate
CID 9346946
[2-(N-methylanilino)-2-oxoethyl] (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 27775721
N-[(2-chlorophenyl)methyl]-2-(4-methoxyphenyl)-N-methylacetamide
CID 78768556

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate (CID 55323398) is [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate is COc1ccc(CN(C)C(=O)COC(=O)C=Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate?
The InChIKey is GATBEZRUZHDGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO4/c1-23(12-14-6-8-15(26-2)9-7-14)19(24)13-27-20(25)11-10-16-17(21)4-3-5-18(16)22/h3-11H,12-13H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate?
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate has a molecular weight of 408.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 55323398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).