(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone

C22H19Cl2NO — CID 137386221

IUPAC(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
SMILESCC1(C)/C(=C/C#Cc2cccc(Cl)c2)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO/c1-22(2)18(9-3-6-16-7-4-10-19(23)14-16)12-13-25(22)21(26)17-8-5-11-20(24)15-17/h4-5,7-11,14-15H,12-13H2,1-2H3/b18-9+
InChIKeyXUGXNBNMXDQNRN-GIJQJNRQSA-N
MW384.31 g/mol
LogP5.60
Rot. Bonds1

About (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone

(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone (PubChem CID 137386221) has the molecular formula C22H19Cl2NO and a molecular weight of 384.31 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
PubChem CID137386221
Molecular FormulaC22H19Cl2NO
Molecular Weight384.31 g/mol
Exact Mass383.08
IUPAC Name(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone
SMILESCC1(C)/C(=C/C#Cc2cccc(Cl)c2)CCN1C(=O)c1cccc(Cl)c1
InChIInChI=1S/C22H19Cl2NO/c1-22(2)18(9-3-6-16-7-4-10-19(23)14-16)12-13-25(22)21(26)17-8-5-11-20(24)15-17/h4-5,7-11,14-15H,12-13H2,1-2H3/b18-9+
InChIKeyXUGXNBNMXDQNRN-GIJQJNRQSA-N
XLogP5.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)-[(4E)-3,3-dimethyl-4-[3-(3-methylphenyl)prop-2-ynylidene]piperidin-1-yl]methanone
CID 137371969
1-(3-chlorophenyl)-2-[(4E)-4-[3-(3-hydroxyphenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]ethanone
CID 142509071
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidin-1-yl]-(1,5-dimethyltriazol-4-yl)methanone
CID 137371987
[(4E)-4-[3-(3-chlorophenyl)prop-2-ynylidene]-3,3-difluoropiperidin-1-yl]-(4-methoxy-2-pyridinyl)methanone
CID 137372009
(4E)-4-[3-(3-fluorophenyl)prop-2-ynylidene]-3,3-dimethylpiperidine-1-carboxylic acid
CID 137371958
4-[3-(3-hydroxyprop-1-ynyl)benzoyl]-3,3-dimethylpiperazin-2-one
CID 63601254
[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 115266990
[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxypiperidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 69320476
(3-chlorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone
CID 82246999
1-(3-chlorobenzoyl)-3-ethylpiperidin-4-one
CID 114508192
(3-chlorophenyl)-[(4E)-2,2-dimethyl-4-[[3-(6-methyl-2-pyridinyl)-1H-pyrazol-5-yl]methylidene]piperidin-1-yl]methanone
CID 137372308
[(3S,4S)-3-(4-chlorophenoxy)-4-hydroxy-4-methylpiperidin-1-yl]-(3-chlorophenyl)methanone
CID 110154817

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone (CID 137386221) is (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone is CC1(C)/C(=C/C#Cc2cccc(Cl)c2)CCN1C(=O)c1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone?
The InChIKey is XUGXNBNMXDQNRN-GIJQJNRQSA-N. The full InChI is InChI=1S/C22H19Cl2NO/c1-22(2)18(9-3-6-16-7-4-10-19(23)14-16)12-13-25(22)21(26)17-8-5-11-20(24)15-17/h4-5,7-11,14-15H,12-13H2,1-2H3/b18-9+.
What are the key properties of (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone?
(3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone has a molecular weight of 384.31 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(3E)-3-[3-(3-chlorophenyl)prop-2-ynylidene]-2,2-dimethylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 137386221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).