(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C20H25BrN2O4 — CID 126204345

IUPAC(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCCCOc1cc(Br)c(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C20H25BrN2O4/c1-3-4-7-27-19-11-17(21)14(10-18(19)25-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h9-11,16H,3-8,13H2,1-2H3,(H,23,24)/b15-9+/t16-/m1/s1
InChIKeyXPKAXCNEKBRBIR-HTRKUNOGSA-N
MW437.33 g/mol
LogP3.84
Rot. Bonds9

About (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 126204345) has the molecular formula C20H25BrN2O4 and a molecular weight of 437.33 g/mol. Its IUPAC name is (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID126204345
Molecular FormulaC20H25BrN2O4
Molecular Weight437.33 g/mol
Exact Mass436.10
IUPAC Name(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESCCCCOc1cc(Br)c(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC
InChIInChI=1S/C20H25BrN2O4/c1-3-4-7-27-19-11-17(21)14(10-18(19)25-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h9-11,16H,3-8,13H2,1-2H3,(H,23,24)/b15-9+/t16-/m1/s1
InChIKeyXPKAXCNEKBRBIR-HTRKUNOGSA-N
XLogP3.84
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.33
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1283936
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
(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-[4-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126203400
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
(E)-2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27128359
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 42911392
(E)-2-cyano-3-(3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7911985
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
4-[[4-[(E)-2-cyano-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 40603710
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-N-butyl-2-cyanoprop-2-enamide
CID 76871365

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 126204345) is (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is CCCCOc1cc(Br)c(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is XPKAXCNEKBRBIR-HTRKUNOGSA-N. The full InChI is InChI=1S/C20H25BrN2O4/c1-3-4-7-27-19-11-17(21)14(10-18(19)25-2)9-15(12-22)20(24)23-13-16-6-5-8-26-16/h9-11,16H,3-8,13H2,1-2H3,(H,23,24)/b15-9+/t16-/m1/s1.
What are the key properties of (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 437.33 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 126204345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).