[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C19H17Cl2NO3 — CID 7874007

IUPAC[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-9-14-8-10-15(20)12-17(14)21/h3-13H,1-2H3/b11-9+/t13-/m1/s1
InChIKeyZOTJTYQWAGUPCG-YGNAEDSMSA-N
MW378.26 g/mol
LogP4.60
Rot. Bonds5

About [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 7874007) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID7874007
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-9-14-8-10-15(20)12-17(14)21/h3-13H,1-2H3/b11-9+/t13-/m1/s1
InChIKeyZOTJTYQWAGUPCG-YGNAEDSMSA-N
XLogP4.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.60
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

[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516318
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8699528
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550102
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527402
(E)-3-(2,4-dichlorophenyl)-N,N-diphenylprop-2-enamide
CID 2343564
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2464579
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[1-(N-methylanilino)-1-oxopropan-2-yl] 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4881766
[1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 46790952
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7852841

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 7874007) is [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)N(C)c1ccccc1.
What is the InChIKey of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is ZOTJTYQWAGUPCG-YGNAEDSMSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-13(19(24)22(2)16-6-4-3-5-7-16)25-18(23)11-9-14-8-10-15(20)12-17(14)21/h3-13H,1-2H3/b11-9+/t13-/m1/s1.
What are the key properties of [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 378.26 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7874007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).