[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C13H14ClNO3 — CID 2445901

IUPAC[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyNQHCILUIETVPMN-VMPITWQZSA-N
MW267.71 g/mol
LogP1.98
Rot. Bonds4

About [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2445901) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2445901
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESCN(C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+
InChIKeyNQHCILUIETVPMN-VMPITWQZSA-N
XLogP1.98
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.98
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-(dimethylamino)-2-oxoethyl] 3-(3-chlorophenyl)prop-2-enoate
CID 5137847
[2-[(2,4-dimethylphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7604075
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 6180229
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
[2-(methylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516265
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7867915
3-iodoprop-2-ynyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 70561618
[2-(ethylcarbamoylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2516314
[2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 9018624

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2445901) is [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is CN(C)C(=O)COC(=O)/C=C/c1ccc(Cl)cc1.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is NQHCILUIETVPMN-VMPITWQZSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-15(2)12(16)9-18-13(17)8-5-10-3-6-11(14)7-4-10/h3-8H,9H2,1-2H3/b8-5+.
What are the key properties of [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 267.71 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2445901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).