(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile

C22H22N2O — CID 154587140

IUPAC(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H22N2O/c1-17(18-8-4-2-5-9-18)14-21(15-23)22(25)24-13-12-20(16-24)19-10-6-3-7-11-19/h2-11,14,17,20H,12-13,16H2,1H3/b21-14+
InChIKeyFJRRJHFZOFUCMT-KGENOOAVSA-N
MW330.43 g/mol
LogP4.26
Rot. Bonds4

About (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile

(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile (PubChem CID 154587140) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
PubChem CID154587140
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccccc1
InChIInChI=1S/C22H22N2O/c1-17(18-8-4-2-5-9-18)14-21(15-23)22(25)24-13-12-20(16-24)19-10-6-3-7-11-19/h2-11,14,17,20H,12-13,16H2,1H3/b21-14+
InChIKeyFJRRJHFZOFUCMT-KGENOOAVSA-N
XLogP4.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 147489700
(E,4R)-2-[(3R)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]pyrrolidine-1-carbonyl]-4-phenylpent-2-enenitrile
CID 154968389
(Z)-2-cyano-4-phenylpent-2-enoic acid
CID 107293057
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
2-cyano-4-phenylpent-2-enamide
CID 3282081
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531

Frequently Asked Questions

What is the IUPAC name of (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The IUPAC name of (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile (CID 154587140) is (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile.
What is the SMILES notation for (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The canonical SMILES for (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile is CC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccccc1.
What is the InChIKey of (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The InChIKey is FJRRJHFZOFUCMT-KGENOOAVSA-N. The full InChI is InChI=1S/C22H22N2O/c1-17(18-8-4-2-5-9-18)14-21(15-23)22(25)24-13-12-20(16-24)19-10-6-3-7-11-19/h2-11,14,17,20H,12-13,16H2,1H3/b21-14+.
What are the key properties of (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
(E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 330.43 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 154587140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).