ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate

C19H24N2O4 — CID 11089222

IUPACethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(C)=C/C(=O)N(CC)CC)cc1C#N
InChIInChI=1S/C19H24N2O4/c1-5-21(6-2)18(22)10-14(4)15-8-9-17(16(11-15)12-20)25-13-19(23)24-7-3/h8-11H,5-7,13H2,1-4H3/b14-10+
InChIKeyQGXSMBSLECNRHX-GXDHUFHOSA-N
MW344.41 g/mol
LogP2.77
Rot. Bonds8

About ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate

ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate (PubChem CID 11089222) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
PubChem CID11089222
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nameethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C(C)=C/C(=O)N(CC)CC)cc1C#N
InChIInChI=1S/C19H24N2O4/c1-5-21(6-2)18(22)10-14(4)15-8-9-17(16(11-15)12-20)25-13-19(23)24-7-3/h8-11H,5-7,13H2,1-4H3/b14-10+
InChIKeyQGXSMBSLECNRHX-GXDHUFHOSA-N
XLogP2.77
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-benzhydryloxy-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 10839153
ethyl 2-[2-cyano-4-(trifluoromethyl)phenoxy]acetate
CID 59825201
ethyl 2-[2-cyano-4-(2-hydroxyethyl)phenoxy]acetate
CID 18620086
2-[5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-(2-phenylethoxy)phenoxy]acetic acid
CID 67579579
ethyl 2-[4-[(E)-4-amino-4-oxobut-2-en-2-yl]phenoxy]acetate
CID 142006795
ethyl 2-(2-amino-4-cyanophenoxy)acetate
CID 61388704
2-[2-[(2-chlorophenyl)methoxy]-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 10646359
2-[5-[(Z)-4-(diethylamino)-4-oxobut-2-en-2-yl]-2-[1-(4-fluorophenyl)ethoxy]phenoxy]acetic acid
CID 70248081
2-[2-benzhydrylsulfanyl-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetic acid
CID 70245124
ethyl 3-amino-5-[4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 85366631
ethyl 3-amino-5-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]-1-benzofuran-2-carboxylate
CID 11013350
ethyl 2-(2-cyano-5-phenylmethoxyphenoxy)acetate
CID 54227701

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate (CID 11089222) is ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate is CCOC(=O)COc1ccc(/C(C)=C/C(=O)N(CC)CC)cc1C#N.
What is the InChIKey of ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
The InChIKey is QGXSMBSLECNRHX-GXDHUFHOSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-5-21(6-2)18(22)10-14(4)15-8-9-17(16(11-15)12-20)25-13-19(23)24-7-3/h8-11H,5-7,13H2,1-4H3/b14-10+.
What are the key properties of ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate?
ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate has a molecular weight of 344.41 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-4-[(E)-4-(diethylamino)-4-oxobut-2-en-2-yl]phenoxy]acetate is sourced from PubChem (CID 11089222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).