2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate

C34H33NO7S — CID 66556689

About 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 66556689) has the molecular formula C34H33NO7S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 66556689
• Molecular Formula: C34H33NO7S
• Molecular Weight: 599.71 g/mol
• Exact Mass: 599.20
• IUPAC Name: 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(C4CC4)nc4ccccc34)cc2)cc1
• InChI: InChI=1S/C34H33NO7S/c1-22-6-15-28(16-7-22)43(38,39)41-19-18-40-26-12-10-23(11-13-26)33-29-4-2-3-5-31(29)35-34(24-8-9-24)30(33)17-14-27-20-25(36)21-32(37)42-27/h2-7,10-17,24-25,27,36H,8-9,18-21H2,1H3/b17-14+/t25-,27-/m1/s1
• InChIKey: JRLQSADTGVZPEJ-ZNECDTIWSA-N
• XLogP: 5.95
• TPSA: 112.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.71
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate (CID 66556689) is 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOc2ccc(-c3c(/C=C/[C@@H]4C[C@@H](O)CC(=O)O4)c(C4CC4)nc4ccccc34)cc2)cc1.

What is the InChIKey of 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is JRLQSADTGVZPEJ-ZNECDTIWSA-N. The full InChI is InChI=1S/C34H33NO7S/c1-22-6-15-28(16-7-22)43(38,39)41-19-18-40-26-12-10-23(11-13-26)33-29-4-2-3-5-31(29)35-34(24-8-9-24)30(33)17-14-27-20-25(36)21-32(37)42-27/h2-7,10-17,24-25,27,36H,8-9,18-21H2,1H3/b17-14+/t25-,27-/m1/s1.

What are the key properties of 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate?

2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 599.71 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-cyclopropyl-3-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]quinolin-4-yl]phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 66556689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).