(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide

C22H23BrN2O3 — CID 25251290

IUPAC(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=C(/C#N)C(N)=O)c1
InChIInChI=1S/C22H23BrN2O3/c1-14(2)19-6-4-15(3)10-21(19)28-9-8-27-20-7-5-18(23)12-16(20)11-17(13-24)22(25)26/h4-7,10-12,14H,8-9H2,1-3H3,(H2,25,26)/b17-11-
InChIKeyISSIPUOJNPYGHJ-BOPFTXTBSA-N
MW443.34 g/mol
LogP4.73
Rot. Bonds8

About (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide

(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 25251290) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID25251290
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=C(/C#N)C(N)=O)c1
InChIInChI=1S/C22H23BrN2O3/c1-14(2)19-6-4-15(3)10-21(19)28-9-8-27-20-7-5-18(23)12-16(20)11-17(13-24)22(25)26/h4-7,10-12,14H,8-9H2,1-3H3,(H2,25,26)/b17-11-
InChIKeyISSIPUOJNPYGHJ-BOPFTXTBSA-N
XLogP4.73
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.73
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'}

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Related Compounds

3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3825050
3-[5-bromo-2-[2-(3-ethyl-5-methylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 3704305
3-[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3312481
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171331197
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
propan-2-yl (E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyanoprop-2-enoate
CID 9447272
1-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 3823384
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile
CID 126377573
(E)-3-(5-bromo-2-pentoxyphenyl)-2-cyano-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 17280384
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6869999
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]oxybenzoic acid
CID 54854469

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (CID 25251290) is (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=C(/C#N)C(N)=O)c1.
What is the InChIKey of (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is ISSIPUOJNPYGHJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-14(2)19-6-4-15(3)10-21(19)28-9-8-27-20-7-5-18(23)12-16(20)11-17(13-24)22(25)26/h4-7,10-12,14H,8-9H2,1-3H3,(H2,25,26)/b17-11-.
What are the key properties of (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 443.34 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 25251290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).