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

C22H21ClN2O — CID 147489700

IUPAC(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O/c1-16(17-7-9-21(23)10-8-17)13-20(14-24)22(26)25-12-11-19(15-25)18-5-3-2-4-6-18/h2-10,13,16,19H,11-12,15H2,1H3/b20-13+
InChIKeyFFGRWGGUTNRIAC-DEDYPNTBSA-N
MW364.88 g/mol
LogP4.91
Rot. Bonds4

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

(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile (PubChem CID 147489700) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile.

Molecular Properties

Compound Name(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
PubChem CID147489700
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
SMILESCC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccc(Cl)cc1
InChIInChI=1S/C22H21ClN2O/c1-16(17-7-9-21(23)10-8-17)13-20(14-24)22(26)25-12-11-19(15-25)18-5-3-2-4-6-18/h2-10,13,16,19H,11-12,15H2,1H3/b20-13+
InChIKeyFFGRWGGUTNRIAC-DEDYPNTBSA-N
XLogP4.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 54.91
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-phenyl-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile
CID 154587140
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
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-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82134062
N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]-4-propan-2-ylbenzamide
CID 43903864
2-[2-(4-chlorophenyl)propylidene]propanedinitrile
CID 11413295
4-oxo-4-(3-phenylpyrrolidin-1-yl)but-2-enoic acid
CID 74894511
1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The IUPAC name of (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile (CID 147489700) is (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile.
What is the SMILES notation for (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The canonical SMILES for (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile is CC(/C=C(\C#N)C(=O)N1CCC(c2ccccc2)C1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
The InChIKey is FFGRWGGUTNRIAC-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H21ClN2O/c1-16(17-7-9-21(23)10-8-17)13-20(14-24)22(26)25-12-11-19(15-25)18-5-3-2-4-6-18/h2-10,13,16,19H,11-12,15H2,1H3/b20-13+.
What are the key properties of (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile?
(E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile has a molecular weight of 364.88 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-chlorophenyl)-2-(3-phenylpyrrolidine-1-carbonyl)pent-2-enenitrile is sourced from PubChem (CID 147489700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).