3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide

C21H21BrN2O3 — CID 3704305

IUPAC3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2C=C(C#N)C(N)=O)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-15-8-14(2)9-19(10-15)26-6-7-27-20-5-4-18(22)12-16(20)11-17(13-23)21(24)25/h4-5,8-12H,3,6-7H2,1-2H3,(H2,24,25)
InChIKeyPCDYRZFKURXDSN-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.17
Rot. Bonds8

About 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide

3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 3704305) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID3704305
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCCc1cc(C)cc(OCCOc2ccc(Br)cc2C=C(C#N)C(N)=O)c1
InChIInChI=1S/C21H21BrN2O3/c1-3-15-8-14(2)9-19(10-15)26-6-7-27-20-5-4-18(22)12-16(20)11-17(13-23)21(24)25/h4-5,8-12H,3,6-7H2,1-2H3,(H2,24,25)
InChIKeyPCDYRZFKURXDSN-UHFFFAOYSA-N
XLogP4.17
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-3-[3-ethoxy-4-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3879516
(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 25251290
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
(Z)-2-cyano-3-[2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916873
ethyl (Z)-3-(5-bromo-2-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 19183420
(E)-3-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 17276064
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
(Z)-2-cyano-3-(2,4-dipropoxyphenyl)prop-2-enamide
CID 2364639
(Z)-2-cyano-3-[4-[2-(3-ethyl-5-methylphenoxy)ethoxy]-3-methoxyphenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170916440
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517

Frequently Asked Questions

What is the IUPAC name of 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (CID 3704305) is 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is CCc1cc(C)cc(OCCOc2ccc(Br)cc2C=C(C#N)C(N)=O)c1.
What is the InChIKey of 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is PCDYRZFKURXDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-15-8-14(2)9-19(10-15)26-6-7-27-20-5-4-18(22)12-16(20)11-17(13-23)21(24)25/h4-5,8-12H,3,6-7H2,1-2H3,(H2,24,25).
What are the key properties of 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 429.31 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3704305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).