(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C18H22N2O4 — CID 7763524

IUPAC(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C18H22N2O4/c1-3-23-16-7-6-13(10-17(16)22-2)9-14(11-19)18(21)20-12-15-5-4-8-24-15/h6-7,9-10,15H,3-5,8,12H2,1-2H3,(H,20,21)/b14-9+/t15-/m1/s1
InChIKeyAAKPKCUIJSMQHG-AAWPKVBNSA-N
MW330.38 g/mol
LogP2.30
Rot. Bonds7

About (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 7763524) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID7763524
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C18H22N2O4/c1-3-23-16-7-6-13(10-17(16)22-2)9-14(11-19)18(21)20-12-15-5-4-8-24-15/h6-7,9-10,15H,3-5,8,12H2,1-2H3,(H,20,21)/b14-9+/t15-/m1/s1
InChIKeyAAKPKCUIJSMQHG-AAWPKVBNSA-N
XLogP2.30
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.30
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 7763524) is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is AAKPKCUIJSMQHG-AAWPKVBNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-23-16-7-6-13(10-17(16)22-2)9-14(11-19)18(21)20-12-15-5-4-8-24-15/h6-7,9-10,15H,3-5,8,12H2,1-2H3,(H,20,21)/b14-9+/t15-/m1/s1.
What are the key properties of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 330.38 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7763524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).