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

C18H21NO4 — CID 7509344

IUPACpropan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)OC(C)C)O[C@H](C)C2
InChIInChI=1S/C18H21NO4/c1-5-21-16-8-13-6-12(4)23-17(13)9-14(16)7-15(10-19)18(20)22-11(2)3/h7-9,11-12H,5-6H2,1-4H3/b15-7+/t12-/m1/s1
InChIKeyGKDJSSMDSGXDLV-IWTIEGKHSA-N
MW315.37 g/mol
LogP3.27
Rot. Bonds5

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

propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (PubChem CID 7509344) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
PubChem CID7509344
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namepropan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)OC(C)C)O[C@H](C)C2
InChIInChI=1S/C18H21NO4/c1-5-21-16-8-13-6-12(4)23-17(13)9-14(16)7-15(10-19)18(20)22-11(2)3/h7-9,11-12H,5-6H2,1-4H3/b15-7+/t12-/m1/s1
InChIKeyGKDJSSMDSGXDLV-IWTIEGKHSA-N
XLogP3.27
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.27
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'}

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Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
(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-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 7514992
(NZ)-N-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]methylidene]hydroxylamine
CID 94671581
(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
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate (CID 7509344) is propan-2-yl (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 propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is CCOc1cc2c(cc1/C=C(\C#N)C(=O)OC(C)C)O[C@H](C)C2.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
The InChIKey is GKDJSSMDSGXDLV-IWTIEGKHSA-N. The full InChI is InChI=1S/C18H21NO4/c1-5-21-16-8-13-6-12(4)23-17(13)9-14(16)7-15(10-19)18(20)22-11(2)3/h7-9,11-12H,5-6H2,1-4H3/b15-7+/t12-/m1/s1.
What are the key properties of propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate?
propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate is sourced from PubChem (CID 7509344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).