4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate

C22H21N2O3- — CID 7366481

IUPAC4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C22H22N2O3/c1-27-21-14-20(24-11-3-2-4-12-24)10-9-18(21)13-19(15-23)16-5-7-17(8-6-16)22(25)26/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,26)/p-1/b19-13-
InChIKeyDRLCCGLEEDXOEX-UYRXBGFRSA-M
MW361.42 g/mol
LogP3.11
Rot. Bonds5

About 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate

4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate (PubChem CID 7366481) has the molecular formula C22H21N2O3- and a molecular weight of 361.42 g/mol. Its IUPAC name is 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate.

Molecular Properties

Compound Name4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
PubChem CID7366481
Molecular FormulaC22H21N2O3-
Molecular Weight361.42 g/mol
Exact Mass361.16
IUPAC Name4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
SMILESCOc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1
InChIInChI=1S/C22H22N2O3/c1-27-21-14-20(24-11-3-2-4-12-24)10-9-18(21)13-19(15-23)16-5-7-17(8-6-16)22(25)26/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,26)/p-1/b19-13-
InChIKeyDRLCCGLEEDXOEX-UYRXBGFRSA-M
XLogP3.11
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 3156653
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4281610
(E)-2-(4-fluorophenyl)-3-(2-methoxy-4-morpholin-4-ylphenyl)prop-2-enenitrile
CID 976441
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126249208
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2222042
(Z)-2-cyano-N-(4-methoxyphenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126235904
(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
2-methoxy-4-piperidin-1-ylbenzaldehyde
CID 3156699
(Z)-2-cyano-N-(4-fluorophenyl)-3-(2-methoxy-4-piperidin-1-ylphenyl)prop-2-enamide
CID 126246961
1-[4-[(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]phenyl]ethanone
CID 126236474
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate?
The IUPAC name of 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate (CID 7366481) is 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate.
What is the SMILES notation for 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate?
The canonical SMILES for 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate is COc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate?
The InChIKey is DRLCCGLEEDXOEX-UYRXBGFRSA-M. The full InChI is InChI=1S/C22H22N2O3/c1-27-21-14-20(24-11-3-2-4-12-24)10-9-18(21)13-19(15-23)16-5-7-17(8-6-16)22(25)26/h5-10,13-14H,2-4,11-12H2,1H3,(H,25,26)/p-1/b19-13-.
What are the key properties of 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate?
4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate has a molecular weight of 361.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate is sourced from PubChem (CID 7366481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).