(E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one

C32H38N2O2 — CID 42554259

About (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one

(E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one (PubChem CID 42554259) has the molecular formula C32H38N2O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one
• PubChem CID: 42554259
• Molecular Formula: C32H38N2O2
• Molecular Weight: 482.67 g/mol
• Exact Mass: 482.29
• IUPAC Name: (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one
• SMILES: C/C=C/C(=O)N1c2ccc([C@@]3(C)CC(C)(C)N(C(=O)/C=C/C)c4ccccc43)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C32H38N2O2/c1-9-13-28(35)33-26-18-17-23(19-24(26)22(3)20-30(33,4)5)32(8)21-31(6,7)34(29(36)14-10-2)27-16-12-11-15-25(27)32/h9-20H,21H2,1-8H3/b13-9+,14-10+/t32-/m1/s1
• InChIKey: YTVGYYZDIWWMEV-VFPRJWKXSA-N
• XLogP: 7.19
• TPSA: 40.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.67
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one (CID 42554259) is (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1c2ccc([C@@]3(C)CC(C)(C)N(C(=O)/C=C/C)c4ccccc43)cc2C(C)=CC1(C)C.

What is the InChIKey of (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one?

The InChIKey is YTVGYYZDIWWMEV-VFPRJWKXSA-N. The full InChI is InChI=1S/C32H38N2O2/c1-9-13-28(35)33-26-18-17-23(19-24(26)22(3)20-30(33,4)5)32(8)21-31(6,7)34(29(36)14-10-2)27-16-12-11-15-25(27)32/h9-20H,21H2,1-8H3/b13-9+,14-10+/t32-/m1/s1.

What are the key properties of (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one?

(E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one has a molecular weight of 482.67 g/mol, XLogP of 7.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[6-[(4R)-1-[(E)-but-2-enoyl]-2,2,4-trimethyl-3H-quinolin-4-yl]-2,2,4-trimethylquinolin-1-yl]but-2-en-1-one is sourced from PubChem (CID 42554259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).