(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide

C20H23BrN2O3 — CID 126195986

IUPAC(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C20H23BrN2O3/c1-3-9-26-19-12-17(21)14(11-18(19)25-4-2)10-15(13-22)20(24)23-16-7-5-6-8-16/h3,10-12,16H,1,4-9H2,2H3,(H,23,24)/b15-10-
InChIKeySEXWGGOYKDKIFC-GDNBJRDFSA-N
MW419.32 g/mol
LogP4.38
Rot. Bonds8

About (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide

(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 126195986) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID126195986
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OCC
InChIInChI=1S/C20H23BrN2O3/c1-3-9-26-19-12-17(21)14(11-18(19)25-4-2)10-15(13-22)20(24)23-16-7-5-6-8-16/h3,10-12,16H,1,4-9H2,2H3,(H,23,24)/b15-10-
InChIKeySEXWGGOYKDKIFC-GDNBJRDFSA-N
XLogP4.38
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 126195145
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126257552
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 75835771
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(Z)-2-cyano-N-cyclohexyl-3-(2-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19183852
methyl 2-[5-bromo-4-[(Z)-3-(carbamoylamino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 126259894
(Z)-2-cyano-N-cyclopentyl-3-(2-ethoxynaphthalen-1-yl)prop-2-enamide
CID 126196041

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide (CID 126195986) is (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide is C=CCOc1cc(Br)c(/C=C(/C#N)C(=O)NC2CCCC2)cc1OCC.
What is the InChIKey of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is SEXWGGOYKDKIFC-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-3-9-26-19-12-17(21)14(11-18(19)25-4-2)10-15(13-22)20(24)23-16-7-5-6-8-16/h3,10-12,16H,1,4-9H2,2H3,(H,23,24)/b15-10-.
What are the key properties of (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 419.32 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 126195986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).