(4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

C34H37FNO6P — CID 90883047

About (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 90883047) has the molecular formula C34H37FNO6P and a molecular weight of 605.64 g/mol. Its IUPAC name is (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

• Compound Name: (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• PubChem CID: 90883047
• Molecular Formula: C34H37FNO6P
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.23
• IUPAC Name: (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• SMILES: CCOP(=O)(CCCC#Cc1cc(F)ccc1-c1c(C=C[C@@H]2C[C@@H](O)CC(=O)O2)c(C2CC2)nc2ccccc12)OCC
• InChI: InChI=1S/C34H37FNO6P/c1-3-40-43(39,41-4-2)19-9-5-6-10-24-20-25(35)15-17-28(24)33-29-11-7-8-12-31(29)36-34(23-13-14-23)30(33)18-16-27-21-26(37)22-32(38)42-27/h7-8,11-12,15-18,20,23,26-27,37H,3-5,9,13-14,19,21-22H2,1-2H3/t26-,27-/m1/s1
• InChIKey: JXRLMNJGDAZYIJ-KAYWLYCHSA-N
• XLogP: 7.40
• TPSA: 94.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The IUPAC name of (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one (CID 90883047) is (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one.

What is the SMILES notation for (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The canonical SMILES for (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is CCOP(=O)(CCCC#Cc1cc(F)ccc1-c1c(C=C[C@@H]2C[C@@H](O)CC(=O)O2)c(C2CC2)nc2ccccc12)OCC.

What is the InChIKey of (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

The InChIKey is JXRLMNJGDAZYIJ-KAYWLYCHSA-N. The full InChI is InChI=1S/C34H37FNO6P/c1-3-40-43(39,41-4-2)19-9-5-6-10-24-20-25(35)15-17-28(24)33-29-11-7-8-12-31(29)36-34(23-13-14-23)30(33)18-16-27-21-26(37)22-32(38)42-27/h7-8,11-12,15-18,20,23,26-27,37H,3-5,9,13-14,19,21-22H2,1-2H3/t26-,27-/m1/s1.

What are the key properties of (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one?

(4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 605.64 g/mol, XLogP of 7.40, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,6S)-6-[2-[2-cyclopropyl-4-[2-(5-diethoxyphosphorylpent-1-ynyl)-4-fluorophenyl]quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 90883047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).