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

C23H29ClN2O — CID 67397661

IUPAC6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(/C(=C/CCN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C23H29ClN2O/c1-23(2,3)18-10-8-17(9-11-18)19(7-6-16-26-14-4-5-15-26)21-13-12-20(24)22(27)25-21/h7-13H,4-6,14-16H2,1-3H3,(H,25,27)/b19-7-
InChIKeyYBHDDMSXLXGAHX-GXHLCREISA-N
MW384.95 g/mol
LogP5.24
Rot. Bonds5

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

6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one (PubChem CID 67397661) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one
PubChem CID67397661
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC Name6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one
SMILESCC(C)(C)c1ccc(/C(=C/CCN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1
InChIInChI=1S/C23H29ClN2O/c1-23(2,3)18-10-8-17(9-11-18)19(7-6-16-26-14-4-5-15-26)21-13-12-20(24)22(27)25-21/h7-13H,4-6,14-16H2,1-3H3,(H,25,27)/b19-7-
InChIKeyYBHDDMSXLXGAHX-GXHLCREISA-N
XLogP5.24
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one?
The IUPAC name of 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one (CID 67397661) is 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one.
What is the SMILES notation for 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one?
The canonical SMILES for 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one is CC(C)(C)c1ccc(/C(=C/CCN2CCCC2)c2ccc(Cl)c(=O)[nH]2)cc1.
What is the InChIKey of 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one?
The InChIKey is YBHDDMSXLXGAHX-GXHLCREISA-N. The full InChI is InChI=1S/C23H29ClN2O/c1-23(2,3)18-10-8-17(9-11-18)19(7-6-16-26-14-4-5-15-26)21-13-12-20(24)22(27)25-21/h7-13H,4-6,14-16H2,1-3H3,(H,25,27)/b19-7-.
What are the key properties of 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one?
6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one has a molecular weight of 384.95 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one is sourced from PubChem (CID 67397661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).