ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate

C18H16N2O3 — CID 17154952

IUPACethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c1-2-22-18(21)14(12-19)13-20-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,13,20H,2H2,1H3/b14-13+
InChIKeyFYTAOJVSUANCNC-BUHFOSPRSA-N
MW308.34 g/mol
LogP3.86
Rot. Bonds6

About ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate

ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate (PubChem CID 17154952) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
PubChem CID17154952
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C18H16N2O3/c1-2-22-18(21)14(12-19)13-20-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,13,20H,2H2,1H3/b14-13+
InChIKeyFYTAOJVSUANCNC-BUHFOSPRSA-N
XLogP3.86
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 53.86
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 (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
(Z)-2-cyano-3-(4-phenoxyanilino)-N-propylprop-2-enamide
CID 108820241
(Z)-2-cyano-3-(4-phenoxyanilino)-N-(4-phenoxyphenyl)prop-2-enamide
CID 108849606
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (Z)-2-cyano-3-(4-sulfamoylanilino)prop-2-enoate
CID 41386505
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494
ethyl (Z)-2-cyano-3-[4-(propan-2-ylcarbamoyl)anilino]prop-2-enoate
CID 26157739
ethyl (E)-3-[4-[benzyl(methyl)sulfamoyl]anilino]-2-cyanoprop-2-enoate
CID 8812502
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-3-[4-(1H-benzimidazol-2-yl)anilino]-2-cyanoprop-2-enoate
CID 8811294
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate (CID 17154952) is ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate?
The InChIKey is FYTAOJVSUANCNC-BUHFOSPRSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-2-22-18(21)14(12-19)13-20-15-8-10-17(11-9-15)23-16-6-4-3-5-7-16/h3-11,13,20H,2H2,1H3/b14-13+.
What are the key properties of ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate?
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate has a molecular weight of 308.34 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate is sourced from PubChem (CID 17154952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).