[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate

C19H16Cl2FNO3 — CID 9333408

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H16Cl2FNO3/c1-23(11-14-4-8-16(20)17(21)10-14)18(24)12-26-19(25)9-5-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3/b9-5+
InChIKeyADLNAYFRZOQJLT-WEVVVXLNSA-N
MW396.25 g/mol
LogP4.35
Rot. Bonds6

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

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 9333408) has the molecular formula C19H16Cl2FNO3 and a molecular weight of 396.25 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID9333408
Molecular FormulaC19H16Cl2FNO3
Molecular Weight396.25 g/mol
Exact Mass395.05
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H16Cl2FNO3/c1-23(11-14-4-8-16(20)17(21)10-14)18(24)12-26-19(25)9-5-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3/b9-5+
InChIKeyADLNAYFRZOQJLT-WEVVVXLNSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 54.35
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

[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7604763
[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230923
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 7997100
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861465
[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8806201
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 9285965
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8605010
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852730
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7604075
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2445901
[2-[(4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(2,6-dichlorophenyl)prop-2-enoate
CID 55323398

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate (CID 9333408) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is CN(Cc1ccc(Cl)c(Cl)c1)C(=O)COC(=O)/C=C/c1ccc(F)cc1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is ADLNAYFRZOQJLT-WEVVVXLNSA-N. The full InChI is InChI=1S/C19H16Cl2FNO3/c1-23(11-14-4-8-16(20)17(21)10-14)18(24)12-26-19(25)9-5-13-2-6-15(22)7-3-13/h2-10H,11-12H2,1H3/b9-5+.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 396.25 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 9333408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).