(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C16H18N2O4 — CID 16569717

IUPAC(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C(C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11(15(19)21-4)22-16(20)13(10-17)9-12-5-7-14(8-6-12)18(2)3/h5-9,11H,1-4H3/b13-9+
InChIKeyIHGNWHQEOWYYFE-UKTHLTGXSA-N
MW302.33 g/mol
LogP1.76
Rot. Bonds5

About (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 16569717) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID16569717
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCOC(=O)C(C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1
InChIInChI=1S/C16H18N2O4/c1-11(15(19)21-4)22-16(20)13(10-17)9-12-5-7-14(8-6-12)18(2)3/h5-9,11H,1-4H3/b13-9+
InChIKeyIHGNWHQEOWYYFE-UKTHLTGXSA-N
XLogP1.76
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990462
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990495
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132972256
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (Z)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 132763638
[(2S)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7567934
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 53381507

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 16569717) is (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is COC(=O)C(C)OC(=O)/C(C#N)=C/c1ccc(N(C)C)cc1.
What is the InChIKey of (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is IHGNWHQEOWYYFE-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-11(15(19)21-4)22-16(20)13(10-17)9-12-5-7-14(8-6-12)18(2)3/h5-9,11H,1-4H3/b13-9+.
What are the key properties of (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 16569717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).