(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

C18H21BrN2O4 — CID 11947668

IUPAC(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(Br)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-3-24-16-9-12(8-15(19)17(16)23-2)7-13(10-20)18(22)21-11-14-5-4-6-25-14/h7-9,14H,3-6,11H2,1-2H3,(H,21,22)/b13-7+
InChIKeyVUTUANRWRXGSCR-NTUHNPAUSA-N
MW409.28 g/mol
LogP3.06
Rot. Bonds7

About (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 11947668) has the molecular formula C18H21BrN2O4 and a molecular weight of 409.28 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID11947668
Molecular FormulaC18H21BrN2O4
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(Br)c1OC
InChIInChI=1S/C18H21BrN2O4/c1-3-24-16-9-12(8-15(19)17(16)23-2)7-13(10-20)18(22)21-11-14-5-4-6-25-14/h7-9,14H,3-6,11H2,1-2H3,(H,21,22)/b13-7+
InChIKeyVUTUANRWRXGSCR-NTUHNPAUSA-N
XLogP3.06
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.06
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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Related Compounds

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 7763524
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)-3-(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6516110
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-nitrophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 7026002
[4-[(E)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 42911392
(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-[3-ethoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126211685
(E)-3-(2-bromo-4-butoxy-5-methoxyphenyl)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 126204345
[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
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6535299

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 11947668) is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)NCC2CCCO2)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is VUTUANRWRXGSCR-NTUHNPAUSA-N. The full InChI is InChI=1S/C18H21BrN2O4/c1-3-24-16-9-12(8-15(19)17(16)23-2)7-13(10-20)18(22)21-11-14-5-4-6-25-14/h7-9,14H,3-6,11H2,1-2H3,(H,21,22)/b13-7+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 409.28 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 11947668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).