4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile

C28H23BrN2O2 — CID 166442551

IUPAC4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O2/c1-3-20(21-10-12-22(29)13-11-21)16-25-24-6-4-5-7-27(24)31(28(32)26(25)17-30)18-19-8-14-23(33-2)15-9-19/h3-15,20H,1,16,18H2,2H3/t20-/m1/s1
InChIKeyIUAZXUUDBBBART-HXUWFJFHSA-N
MW499.41 g/mol
LogP6.20
Rot. Bonds7

About 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile

4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile (PubChem CID 166442551) has the molecular formula C28H23BrN2O2 and a molecular weight of 499.41 g/mol. Its IUPAC name is 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
PubChem CID166442551
Molecular FormulaC28H23BrN2O2
Molecular Weight499.41 g/mol
Exact Mass498.09
IUPAC Name4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C28H23BrN2O2/c1-3-20(21-10-12-22(29)13-11-21)16-25-24-6-4-5-7-27(24)31(28(32)26(25)17-30)18-19-8-14-23(33-2)15-9-19/h3-15,20H,1,16,18H2,2H3/t20-/m1/s1
InChIKeyIUAZXUUDBBBART-HXUWFJFHSA-N
XLogP6.20
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.41
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile
CID 166439006
1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxoquinoline-3-carbonitrile
CID 166437920
4-(4-bromophenyl)-1-[(4-chlorophenyl)methyl]-3-methoxyquinolin-2-one
CID 142438166
1-[(4-bromophenyl)methyl]-4-(4-fluorophenyl)-3-methoxyquinolin-2-one
CID 142438230
(1R)-2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]-1-(4-methoxyphenyl)ethanol
CID 40871585
3-hydroxy-4-(3-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]quinolin-2-one
CID 101462188
N-[2-(4-bromophenyl)ethyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxamide
CID 142731963
4-chloro-1-[(4-fluorophenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 21081957
4-chloro-5,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 23153965
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carbonitrile
CID 58799228
1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbaldehyde
CID 4914630
2-(4-bromophenyl)-1-[(4-methoxyphenyl)methyl]indole
CID 22387400

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The IUPAC name of 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile (CID 166442551) is 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile.
What is the SMILES notation for 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The canonical SMILES for 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile is C=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile?
The InChIKey is IUAZXUUDBBBART-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H23BrN2O2/c1-3-20(21-10-12-22(29)13-11-21)16-25-24-6-4-5-7-27(24)31(28(32)26(25)17-30)18-19-8-14-23(33-2)15-9-19/h3-15,20H,1,16,18H2,2H3/t20-/m1/s1.
What are the key properties of 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile?
4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile has a molecular weight of 499.41 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile is sourced from PubChem (CID 166442551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).