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

C26H30N2O5 — CID 126211685

IUPAC(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C26H30N2O5/c1-3-30-25-16-20(15-21(17-27)26(29)28-18-22-8-6-12-31-22)10-11-24(25)33-14-13-32-23-9-5-4-7-19(23)2/h4-5,7,9-11,15-16,22H,3,6,8,12-14,18H2,1-2H3,(H,28,29)/b21-15+/t22-/m1/s1
InChIKeyNISJDPCGSVAXGH-ONQWYEKWSA-N
MW450.54 g/mol
LogP4.05
Rot. Bonds11

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

(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 126211685) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID126211685
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1OCCOc1ccccc1C
InChIInChI=1S/C26H30N2O5/c1-3-30-25-16-20(15-21(17-27)26(29)28-18-22-8-6-12-31-22)10-11-24(25)33-14-13-32-23-9-5-4-7-19(23)2/h4-5,7,9-11,15-16,22H,3,6,8,12-14,18H2,1-2H3,(H,28,29)/b21-15+/t22-/m1/s1
InChIKeyNISJDPCGSVAXGH-ONQWYEKWSA-N
XLogP4.05
TPSA89.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(E)-3-[4-(2-anilino-2-oxoethoxy)-3-ethoxyphenyl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 41200759
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 11947668
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 42911393
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 7029277
2-[2-chloro-4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-6-ethoxyphenoxy]acetic acid
CID 6511123
(E)-2-cyano-3-(3-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 768200
(E)-2-cyano-3-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 126211685) is (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)ccc1OCCOc1ccccc1C.
What is the InChIKey of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is NISJDPCGSVAXGH-ONQWYEKWSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-3-30-25-16-20(15-21(17-27)26(29)28-18-22-8-6-12-31-22)10-11-24(25)33-14-13-32-23-9-5-4-7-19(23)2/h4-5,7,9-11,15-16,22H,3,6,8,12-14,18H2,1-2H3,(H,28,29)/b21-15+/t22-/m1/s1.
What are the key properties of (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 450.54 g/mol, XLogP of 4.05, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126211685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).