3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile

C28H24N2O — CID 54283546

IUPAC3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile
SMILESCCc1ccc2c(C)cc(=O)n(Cc3ccc(C=C(C#N)c4ccccc4)cc3)c2c1
InChIInChI=1S/C28H24N2O/c1-3-21-13-14-26-20(2)15-28(31)30(27(26)17-21)19-23-11-9-22(10-12-23)16-25(18-29)24-7-5-4-6-8-24/h4-17H,3,19H2,1-2H3
InChIKeyRSMOMWSHERNEMH-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.98
Rot. Bonds5

About 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile

3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile (PubChem CID 54283546) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile
PubChem CID54283546
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile
SMILESCCc1ccc2c(C)cc(=O)n(Cc3ccc(C=C(C#N)c4ccccc4)cc3)c2c1
InChIInChI=1S/C28H24N2O/c1-3-21-13-14-26-20(2)15-28(31)30(27(26)17-21)19-23-11-9-22(10-12-23)16-25(18-29)24-7-5-4-6-8-24/h4-17H,3,19H2,1-2H3
InChIKeyRSMOMWSHERNEMH-UHFFFAOYSA-N
XLogP5.98
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile (CID 54283546) is 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile is CCc1ccc2c(C)cc(=O)n(Cc3ccc(C=C(C#N)c4ccccc4)cc3)c2c1.
What is the InChIKey of 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is RSMOMWSHERNEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c1-3-21-13-14-26-20(2)15-28(31)30(27(26)17-21)19-23-11-9-22(10-12-23)16-25(18-29)24-7-5-4-6-8-24/h4-17H,3,19H2,1-2H3.
What are the key properties of 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile?
3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 404.51 g/mol, XLogP of 5.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-ethyl-4-methyl-2-oxoquinolin-1-yl)methyl]phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 54283546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).