N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane

C34H45FN2O3 — CID 143655745

About N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane

N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane (PubChem CID 143655745) has the molecular formula C34H45FN2O3 and a molecular weight of 548.74 g/mol. Its IUPAC name is N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane.

Molecular Properties

• Compound Name: N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane
• PubChem CID: 143655745
• Molecular Formula: C34H45FN2O3
• Molecular Weight: 548.74 g/mol
• Exact Mass: 548.34
• IUPAC Name: N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane
• SMILES: CC.CCCCNC(=O)C[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1
• InChI: InChI=1S/C32H39FN2O3.C2H6/c1-6-7-18-34-29(36)20-25-19-24(37-32(4,5)38-25)16-17-27-30(22-12-14-23(33)15-13-22)26-10-8-9-11-28(26)35-31(27)21(2)3;1-2/h8-17,21,24-25H,6-7,18-20H2,1-5H3,(H,34,36);1-2H3/b17-16+;/t24-,25-;/m1./s1
• InChIKey: RORQMOHRIWUWIT-SCGXYUGISA-N
• XLogP: 8.42
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.74
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane?

The IUPAC name of N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane (CID 143655745) is N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane.

What is the SMILES notation for N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane?

The canonical SMILES for N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane is CC.CCCCNC(=O)C[C@H]1C[C@@H](/C=C/c2c(C(C)C)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1.

What is the InChIKey of N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane?

The InChIKey is RORQMOHRIWUWIT-SCGXYUGISA-N. The full InChI is InChI=1S/C32H39FN2O3.C2H6/c1-6-7-18-34-29(36)20-25-19-24(37-32(4,5)38-25)16-17-27-30(22-12-14-23(33)15-13-22)26-10-8-9-11-28(26)35-31(27)21(2)3;1-2/h8-17,21,24-25H,6-7,18-20H2,1-5H3,(H,34,36);1-2H3/b17-16+;/t24-,25-;/m1./s1.

What are the key properties of N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane?

N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane has a molecular weight of 548.74 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butyl-2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetamide;ethane is sourced from PubChem (CID 143655745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).