1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile

C31H30N2O2 — CID 166439006

IUPAC1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(C(C)C)cc1
InChIInChI=1S/C31H30N2O2/c1-5-23(25-14-12-24(13-15-25)21(2)3)18-28-27-8-6-7-9-30(27)33(31(34)29(28)19-32)20-22-10-16-26(35-4)17-11-22/h5-17,21,23H,1,18,20H2,2-4H3/t23-/m1/s1
InChIKeyWRRSBAYDZUJSOL-HSZRJFAPSA-N
MW462.59 g/mol
LogP6.57
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile

1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile (PubChem CID 166439006) has the molecular formula C31H30N2O2 and a molecular weight of 462.59 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile
PubChem CID166439006
Molecular FormulaC31H30N2O2
Molecular Weight462.59 g/mol
Exact Mass462.23
IUPAC Name1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile
SMILESC=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(C(C)C)cc1
InChIInChI=1S/C31H30N2O2/c1-5-23(25-14-12-24(13-15-25)21(2)3)18-28-27-8-6-7-9-30(27)33(31(34)29(28)19-32)20-22-10-16-26(35-4)17-11-22/h5-17,21,23H,1,18,20H2,2-4H3/t23-/m1/s1
InChIKeyWRRSBAYDZUJSOL-HSZRJFAPSA-N
XLogP6.57
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.59
LogP ≤ 56.57
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

4-[(2S)-2-(4-bromophenyl)but-3-enyl]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbonitrile
CID 166442551
1-[(4-methoxyphenyl)methyl]-4-methyl-2-oxoquinoline-3-carbonitrile
CID 166437920
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
3-hydroxy-4-(3-hydroxyphenyl)-1-[(4-methoxyphenyl)methyl]quinolin-2-one
CID 101462188
6-hydroxy-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2-oxo-5-[2-(4-propan-2-ylphenoxy)acetyl]pyridine-3-carbonitrile
CID 19118093
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinoline-3-carbonitrile
CID 58799228
1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbaldehyde
CID 4914630
9-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-carbazol-4-one
CID 10017977
1-dimethoxyphosphoryl-3-[2-(4-methoxyphenyl)but-3-enyl]-2-propylisoindole
CID 102470233
1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-phenylquinoline-3-carbonitrile
CID 58852253
6-[(4-propan-2-ylphenyl)methyl]indolo[3,2-b]quinoxaline
CID 23411133

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile (CID 166439006) is 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile is C=C[C@H](Cc1c(C#N)c(=O)n(Cc2ccc(OC)cc2)c2ccccc12)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile?
The InChIKey is WRRSBAYDZUJSOL-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H30N2O2/c1-5-23(25-14-12-24(13-15-25)21(2)3)18-28-27-8-6-7-9-30(27)33(31(34)29(28)19-32)20-22-10-16-26(35-4)17-11-22/h5-17,21,23H,1,18,20H2,2-4H3/t23-/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile?
1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile has a molecular weight of 462.59 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2-oxo-4-[(2S)-2-(4-propan-2-ylphenyl)but-3-enyl]quinoline-3-carbonitrile is sourced from PubChem (CID 166439006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).