ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate

C20H18N2O4 — CID 1105528

IUPACethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-20(24)16(13-21)12-15-8-10-18(11-9-15)26-14-19(23)22-17-6-4-3-5-7-17/h3-12H,2,14H2,1H3,(H,22,23)/b16-12+
InChIKeyXBYGIQZMWSIZFZ-FOWTUZBSSA-N
MW350.37 g/mol
LogP3.17
Rot. Bonds7

About ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate (PubChem CID 1105528) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
PubChem CID1105528
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Nameethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C20H18N2O4/c1-2-25-20(24)16(13-21)12-15-8-10-18(11-9-15)26-14-19(23)22-17-6-4-3-5-7-17/h3-12H,2,14H2,1H3,(H,22,23)/b16-12+
InChIKeyXBYGIQZMWSIZFZ-FOWTUZBSSA-N
XLogP3.17
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537715
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoate
CID 19580236
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
2-[4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]-N-phenylacetamide
CID 21375367
ethyl (E)-2-cyano-3-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]prop-2-enoate
CID 2384659
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 91642215
ethyl (E)-2-cyano-3-[4-(decanoylamino)phenyl]prop-2-enoate
CID 22706785
(Z)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126235463
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537734
ethyl (E)-2-cyano-3-[4-[[3-(phenoxymethyl)furan-2-carbonyl]amino]phenyl]prop-2-enoate
CID 30138413
2-cyano-3-[4-(2-ethoxy-2-oxoethoxy)phenyl]prop-2-enoic acid
CID 70275472
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate (CID 1105528) is ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(OCC(=O)Nc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
The InChIKey is XBYGIQZMWSIZFZ-FOWTUZBSSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-2-25-20(24)16(13-21)12-15-8-10-18(11-9-15)26-14-19(23)22-17-6-4-3-5-7-17/h3-12H,2,14H2,1H3,(H,22,23)/b16-12+.
What are the key properties of ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate has a molecular weight of 350.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(2-anilino-2-oxoethoxy)phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 1105528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).