tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C32H36FNO4 — CID 175821784

About tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 175821784) has the molecular formula C32H36FNO4 and a molecular weight of 517.64 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 175821784
• Molecular Formula: C32H36FNO4
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.26
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: C=C[C@]1(CC(=O)OC(C)(C)C)C[C@@H](c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1
• InChI: InChI=1S/C32H36FNO4/c1-7-32(19-26(35)37-30(2,3)4)18-25(36-31(5,6)38-32)28-27(20-14-16-22(33)17-15-20)23-10-8-9-11-24(23)34-29(28)21-12-13-21/h7-11,14-17,21,25H,1,12-13,18-19H2,2-6H3/t25-,32+/m0/s1
• InChIKey: URJJPFYANCMBGL-ZOYWYXQUSA-N
• XLogP: 7.79
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 175821784) is tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is C=C[C@]1(CC(=O)OC(C)(C)C)C[C@@H](c2c(C3CC3)nc3ccccc3c2-c2ccc(F)cc2)OC(C)(C)O1.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is URJJPFYANCMBGL-ZOYWYXQUSA-N. The full InChI is InChI=1S/C32H36FNO4/c1-7-32(19-26(35)37-30(2,3)4)18-25(36-31(5,6)38-32)28-27(20-14-16-22(33)17-15-20)23-10-8-9-11-24(23)34-29(28)21-12-13-21/h7-11,14-17,21,25H,1,12-13,18-19H2,2-6H3/t25-,32+/m0/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 517.64 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-4-ethenyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 175821784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).