ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate

C14H16N2O3 — CID 23722954

IUPACethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(OCC)cc1
InChIInChI=1S/C14H16N2O3/c1-3-18-13-7-5-12(6-8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10-
InChIKeyGPNIBZGYRLULPX-KHPPLWFESA-N
MW260.29 g/mol
LogP2.47
Rot. Bonds6

About ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate

ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate (PubChem CID 23722954) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
PubChem CID23722954
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\Nc1ccc(OCC)cc1
InChIInChI=1S/C14H16N2O3/c1-3-18-13-7-5-12(6-8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10-
InChIKeyGPNIBZGYRLULPX-KHPPLWFESA-N
XLogP2.47
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.47
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

ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylpropyl)prop-2-enamide
CID 108832911
ethyl (E)-2-cyano-3-[2-[(2R)-2-(4-ethoxyphenoxy)propanoyl]hydrazinyl]prop-2-enoate
CID 8812117
ethyl (E)-2-cyano-3-(4-morpholin-4-ylanilino)prop-2-enoate
CID 8811247
ethyl (E)-2-cyano-3-(3,5-dichloroanilino)prop-2-enoate
CID 8811229
methyl (E)-2-cyano-3-[4-(2-methylpropoxy)anilino]prop-2-enoate
CID 17138343

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate (CID 23722954) is ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C\Nc1ccc(OCC)cc1.
What is the InChIKey of ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate?
The InChIKey is GPNIBZGYRLULPX-KHPPLWFESA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-18-13-7-5-12(6-8-13)16-10-11(9-15)14(17)19-4-2/h5-8,10,16H,3-4H2,1-2H3/b11-10-.
What are the key properties of ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate?
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate is sourced from PubChem (CID 23722954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).