ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

C17H19NO4 — CID 7480420

IUPACethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C17H19NO4/c1-4-20-15-8-12-6-11(3)22-16(12)9-13(15)7-14(10-18)17(19)21-5-2/h7-9,11H,4-6H2,1-3H3/b14-7+/t11-/m1/s1
InChIKeyZPRCKKJPJZIQME-LLUUXILJSA-N
MW301.34 g/mol
LogP2.88
Rot. Bonds5

About ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate

ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7480420) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
PubChem CID7480420
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Nameethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cc2c(cc1OCC)C[C@@H](C)O2
InChIInChI=1S/C17H19NO4/c1-4-20-15-8-12-6-11(3)22-16(12)9-13(15)7-14(10-18)17(19)21-5-2/h7-9,11H,4-6H2,1-3H3/b14-7+/t11-/m1/s1
InChIKeyZPRCKKJPJZIQME-LLUUXILJSA-N
XLogP2.88
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
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'}

Analyze ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7509344
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(thiophene-2-carbonyl)prop-2-enenitrile
CID 134062588
(E)-2-cyano-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 6213529
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7927639
2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 4806082
(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 7911781
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methylprop-2-enoic acid
CID 79727133
(Z)-4-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-3-methylbut-3-en-2-amine
CID 103091815
(Z)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 75412987
(Z)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992
(E)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-1-(4-methylphenyl)prop-2-en-1-one
CID 7946123
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 7480420) is ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cc2c(cc1OCC)C[C@@H](C)O2.
What is the InChIKey of ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is ZPRCKKJPJZIQME-LLUUXILJSA-N. The full InChI is InChI=1S/C17H19NO4/c1-4-20-15-8-12-6-11(3)22-16(12)9-13(15)7-14(10-18)17(19)21-5-2/h7-9,11H,4-6H2,1-3H3/b14-7+/t11-/m1/s1.
What are the key properties of ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 301.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7480420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).