3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile

C20H20N2O — CID 3156653

IUPAC3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(N2CCCC2)ccc1C=C(C#N)c1ccccc1
InChIInChI=1S/C20H20N2O/c1-23-20-14-19(22-11-5-6-12-22)10-9-17(20)13-18(15-21)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyGCAOXRDOPVGNKN-UHFFFAOYSA-N
MW304.39 g/mol
LogP4.36
Rot. Bonds4

About 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile

3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile (PubChem CID 3156653) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
PubChem CID3156653
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
SMILESCOc1cc(N2CCCC2)ccc1C=C(C#N)c1ccccc1
InChIInChI=1S/C20H20N2O/c1-23-20-14-19(22-11-5-6-12-22)10-9-17(20)13-18(15-21)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3
InChIKeyGCAOXRDOPVGNKN-UHFFFAOYSA-N
XLogP4.36
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-[(E)-1-cyano-2-(2-methoxy-4-piperidin-1-ylphenyl)ethenyl]benzoate
CID 7366481
(Z)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile
CID 1277041
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
3-(4-hydrazinyl-2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 71438096
(E)-2-phenyl-3-(4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 21234790
3-[[(Z)-2-cyano-3-(2-methoxy-4-pyrrolidin-1-ylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124548314
(E)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375488
3-(2-methyl-4-piperidin-1-ylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 5095678
2-(4-bromophenyl)-3-(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
CID 2941149
(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
(E)-2-(4-fluorophenyl)-3-(2-fluoro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 2222042

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile (CID 3156653) is 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile is COc1cc(N2CCCC2)ccc1C=C(C#N)c1ccccc1.
What is the InChIKey of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is GCAOXRDOPVGNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-23-20-14-19(22-11-5-6-12-22)10-9-17(20)13-18(15-21)16-7-3-2-4-8-16/h2-4,7-10,13-14H,5-6,11-12H2,1H3.
What are the key properties of 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile?
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 304.39 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 3156653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).