(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one

C23H23BrN2O2 — CID 143187646

IUPAC(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESC/C=C(Br)\C=C1\CN(Cc2ccc(Oc3ccccn3)cc2)C(=O)C1=C(C)C
InChIInChI=1S/C23H23BrN2O2/c1-4-19(24)13-18-15-26(23(27)22(18)16(2)3)14-17-8-10-20(11-9-17)28-21-7-5-6-12-25-21/h4-13H,14-15H2,1-3H3/b18-13-,19-4+
InChIKeyVJHGIVDOXAPUPF-BGVCVDFRSA-N
MW439.35 g/mol
LogP5.78
Rot. Bonds5

About (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one

(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 143187646) has the molecular formula C23H23BrN2O2 and a molecular weight of 439.35 g/mol. Its IUPAC name is (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one
PubChem CID143187646
Molecular FormulaC23H23BrN2O2
Molecular Weight439.35 g/mol
Exact Mass438.09
IUPAC Name(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one
SMILESC/C=C(Br)\C=C1\CN(Cc2ccc(Oc3ccccn3)cc2)C(=O)C1=C(C)C
InChIInChI=1S/C23H23BrN2O2/c1-4-19(24)13-18-15-26(23(27)22(18)16(2)3)14-17-8-10-20(11-9-17)28-21-7-5-6-12-25-21/h4-13H,14-15H2,1-3H3/b18-13-,19-4+
InChIKeyVJHGIVDOXAPUPF-BGVCVDFRSA-N
XLogP5.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one (CID 143187646) is (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one is C/C=C(Br)\C=C1\CN(Cc2ccc(Oc3ccccn3)cc2)C(=O)C1=C(C)C.
What is the InChIKey of (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is VJHGIVDOXAPUPF-BGVCVDFRSA-N. The full InChI is InChI=1S/C23H23BrN2O2/c1-4-19(24)13-18-15-26(23(27)22(18)16(2)3)14-17-8-10-20(11-9-17)28-21-7-5-6-12-25-21/h4-13H,14-15H2,1-3H3/b18-13-,19-4+.
What are the key properties of (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one?
(4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 439.35 g/mol, XLogP of 5.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(E)-2-bromobut-2-enylidene]-3-propan-2-ylidene-1-[(4-pyridin-2-yloxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 143187646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).