3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide

C17H19BrN2O3 — CID 75835771

IUPAC3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC2CCCC2)cc(Br)c1O
InChIInChI=1S/C17H19BrN2O3/c1-2-23-15-9-11(8-14(18)16(15)21)7-12(10-19)17(22)20-13-5-3-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22)
InChIKeyYVGMVDUVLIRHSY-UHFFFAOYSA-N
MW379.25 g/mol
LogP3.52
Rot. Bonds5

About 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide

3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide (PubChem CID 75835771) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
PubChem CID75835771
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)NC2CCCC2)cc(Br)c1O
InChIInChI=1S/C17H19BrN2O3/c1-2-23-15-9-11(8-14(18)16(15)21)7-12(10-19)17(22)20-13-5-3-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22)
InChIKeyYVGMVDUVLIRHSY-UHFFFAOYSA-N
XLogP3.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-cyano-N-cyclohexyl-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879755
(Z)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126198660
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126200801
(Z)-3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 126202919
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 3844707
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
(2Z)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241534
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
(Z)-2-cyano-N-cyclopentyl-3-(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)prop-2-enamide
CID 126195442
(Z)-3-(2-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide
CID 126195986
methyl 2-[2-chloro-4-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]-6-ethoxyphenoxy]acetate
CID 126197534

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The IUPAC name of 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide (CID 75835771) is 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide.
What is the SMILES notation for 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The canonical SMILES for 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide is CCOc1cc(C=C(C#N)C(=O)NC2CCCC2)cc(Br)c1O.
What is the InChIKey of 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
The InChIKey is YVGMVDUVLIRHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c1-2-23-15-9-11(8-14(18)16(15)21)7-12(10-19)17(22)20-13-5-3-4-6-13/h7-9,13,21H,2-6H2,1H3,(H,20,22).
What are the key properties of 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide?
3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide has a molecular weight of 379.25 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-cyclopentylprop-2-enamide is sourced from PubChem (CID 75835771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).