3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal

C21H21ClN2O — CID 54504422

IUPAC3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O/c22-18-10-8-17(9-11-18)20(12-15-24-13-1-2-14-24)21-7-3-5-19(23-21)6-4-16-25/h3-12,16H,1-2,13-15H2
InChIKeyYEROFXKFDYSSBZ-UHFFFAOYSA-N
MW352.87 g/mol
LogP4.47
Rot. Bonds6

About 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal

3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal (PubChem CID 54504422) has the molecular formula C21H21ClN2O and a molecular weight of 352.87 g/mol. Its IUPAC name is 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal.

Molecular Properties

Compound Name3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal
PubChem CID54504422
Molecular FormulaC21H21ClN2O
Molecular Weight352.87 g/mol
Exact Mass352.13
IUPAC Name3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal
SMILESO=CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(Cl)cc2)n1
InChIInChI=1S/C21H21ClN2O/c22-18-10-8-17(9-11-18)20(12-15-24-13-1-2-14-24)21-7-3-5-19(23-21)6-4-16-25/h3-12,16H,1-2,13-15H2
InChIKeyYEROFXKFDYSSBZ-UHFFFAOYSA-N
XLogP4.47
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal?
The IUPAC name of 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal (CID 54504422) is 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal.
What is the SMILES notation for 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal?
The canonical SMILES for 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal is O=CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(Cl)cc2)n1.
What is the InChIKey of 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal?
The InChIKey is YEROFXKFDYSSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O/c22-18-10-8-17(9-11-18)20(12-15-24-13-1-2-14-24)21-7-3-5-19(23-21)6-4-16-25/h3-12,16H,1-2,13-15H2.
What are the key properties of 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal?
3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal has a molecular weight of 352.87 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-(4-chlorophenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enal is sourced from PubChem (CID 54504422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).