6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one

C22H27ClN2O — CID 58452252

IUPAC6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(/C(=C\CN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C22H27ClN2O/c1-22(2,3)17-8-6-16(7-9-17)18(12-15-25-13-4-5-14-25)20-11-10-19(23)21(26)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,24,26)/b18-12+
InChIKeyMOHIZSFAMQEDTL-LDADJPATSA-N
MW370.92 g/mol
LogP4.85
Rot. Bonds4

About 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one

6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one (PubChem CID 58452252) has the molecular formula C22H27ClN2O and a molecular weight of 370.92 g/mol. Its IUPAC name is 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one
PubChem CID58452252
Molecular FormulaC22H27ClN2O
Molecular Weight370.92 g/mol
Exact Mass370.18
IUPAC Name6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(/C(=C\CN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C22H27ClN2O/c1-22(2,3)17-8-6-16(7-9-17)18(12-15-25-13-4-5-14-25)20-11-10-19(23)21(26)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,24,26)/b18-12+
InChIKeyMOHIZSFAMQEDTL-LDADJPATSA-N
XLogP4.85
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.92
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one?
The IUPAC name of 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one (CID 58452252) is 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one is CC(C)(C)c1ccc(/C(=C\CN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1.
What is the InChIKey of 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one?
The InChIKey is MOHIZSFAMQEDTL-LDADJPATSA-N. The full InChI is InChI=1S/C22H27ClN2O/c1-22(2,3)17-8-6-16(7-9-17)18(12-15-25-13-4-5-14-25)20-11-10-19(23)21(26)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,24,26)/b18-12+.
What are the key properties of 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one?
6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one has a molecular weight of 370.92 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-1-(4-tert-butylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 58452252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).