[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C19H17Cl2NO3 — CID 7705908

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-22(2)19(24)18(14-6-4-3-5-7-14)25-17(23)11-9-13-8-10-15(20)16(21)12-13/h3-12,18H,1-2H3/b11-9+/t18-/m1/s1
InChIKeySQJFKZNXGXBSMB-SXAWMYDMSA-N
MW378.26 g/mol
LogP4.38
Rot. Bonds5

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 7705908) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID7705908
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C19H17Cl2NO3/c1-22(2)19(24)18(14-6-4-3-5-7-14)25-17(23)11-9-13-8-10-15(20)16(21)12-13/h3-12,18H,1-2H3/b11-9+/t18-/m1/s1
InChIKeySQJFKZNXGXBSMB-SXAWMYDMSA-N
XLogP4.38
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 ≤ 54.38
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

[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-phenylprop-2-enoate
CID 9415418
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoate
CID 8835462
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7716196
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7696873
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 2346253
[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2479775
phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
[(1R)-2-oxo-1,2-diphenylethyl] (E)-3-phenylprop-2-enoate
CID 776025
[1-(2-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 6244851
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 3925600
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
[1-(cyclohexylamino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 42974248

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 7705908) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is CN(C)C(=O)[C@H](OC(=O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is SQJFKZNXGXBSMB-SXAWMYDMSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-22(2)19(24)18(14-6-4-3-5-7-14)25-17(23)11-9-13-8-10-15(20)16(21)12-13/h3-12,18H,1-2H3/b11-9+/t18-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 378.26 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 7705908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).