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

C22H23ClN2O3 — CID 3825050

IUPAC3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(N)=O)c1
InChIInChI=1S/C22H23ClN2O3/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)
InChIKeyYBDKJMFHFNSZDK-UHFFFAOYSA-N
MW398.89 g/mol
LogP4.62
Rot. Bonds8

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

3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (PubChem CID 3825050) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
PubChem CID3825050
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
SMILESCc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(N)=O)c1
InChIInChI=1S/C22H23ClN2O3/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)
InChIKeyYBDKJMFHFNSZDK-UHFFFAOYSA-N
XLogP4.62
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 54.62
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

(Z)-3-[5-bromo-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide
CID 25251290
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
3-[5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990955
3-[5-chloro-2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20994130
(E)-1-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 5344950
3-[5-chloro-2-[2-(2-chlorophenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20985693
(E)-3-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enamide
CID 17269852
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
(Z)-3-[5-chloro-2-[2-(diethylamino)ethoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 42297527
5-chloro-2-[2-(2,5-dimethylphenoxy)ethoxy]benzaldehyde
CID 20992054
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide (CID 3825050) is 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is Cc1ccc(C(C)C)c(OCCOc2ccc(Cl)cc2C=C(C#N)C(N)=O)c1.
What is the InChIKey of 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
The InChIKey is YBDKJMFHFNSZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3/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).
What are the key properties of 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide?
3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide has a molecular weight of 398.89 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-2-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 3825050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).