1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C35H33F2NO5S — CID 164989958

About 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 164989958) has the molecular formula C35H33F2NO5S and a molecular weight of 617.71 g/mol. Its IUPAC name is 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 164989958
• Molecular Formula: C35H33F2NO5S
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.20
• IUPAC Name: 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC/C=C/CCS
• InChI: InChI=1S/C35H33F2NO5S/c1-41-31-21-26-28(22-32(31)42-16-4-2-3-5-17-44)38-15-12-29(26)43-30-11-8-24(18-27(30)37)20-34(40)35(13-14-35)33(39)19-23-6-9-25(36)10-7-23/h2-3,6-12,15,18,21-22,44H,4-5,13-14,16-17,19-20H2,1H3/b3-2+
• InChIKey: GSCWHUQDUOZJHT-NSCUHMNNSA-N
• XLogP: 7.66
• TPSA: 74.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	7.66
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 164989958) is 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COc1cc2c(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC/C=C/CCS.

What is the InChIKey of 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is GSCWHUQDUOZJHT-NSCUHMNNSA-N. The full InChI is InChI=1S/C35H33F2NO5S/c1-41-31-21-26-28(22-32(31)42-16-4-2-3-5-17-44)38-15-12-29(26)43-30-11-8-24(18-27(30)37)20-34(40)35(13-14-35)33(39)19-23-6-9-25(36)10-7-23/h2-3,6-12,15,18,21-22,44H,4-5,13-14,16-17,19-20H2,1H3/b3-2+.

What are the key properties of 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 617.71 g/mol, XLogP of 7.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[3-fluoro-4-[6-methoxy-7-[(E)-6-sulfanylhex-3-enoxy]quinolin-4-yl]oxyphenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 164989958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).