5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone

C59H53F2N3O13 — CID 160881965

About 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone

5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone (PubChem CID 160881965) has the molecular formula C59H53F2N3O13 and a molecular weight of 1050.08 g/mol. Its IUPAC name is 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone.

Molecular Properties

• Compound Name: 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone
• PubChem CID: 160881965
• Molecular Formula: C59H53F2N3O13
• Molecular Weight: 1050.08 g/mol
• Exact Mass: 1049.35
• IUPAC Name: 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)c(O)c5)CC4)cc3)c2cc1OC.COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)O)CC4)cc3)c2cc1OC.Nc1ccc(F)c(O)c1
• InChI: InChI=1S/C30H26FNO6.C23H21NO6.C6H6FNO/c1-36-26-16-21-23(17-27(26)37-2)32-12-9-25(21)38-20-6-3-18(4-7-20)14-28(34)30(10-11-30)29(35)15-19-5-8-22(31)24(33)13-19;1-28-19-12-16-17(13-20(19)29-2)24-10-7-18(16)30-15-5-3-14(4-6-15)11-21(25)23(8-9-23)22(26)27;7-5-2-1-4(8)3-6(5)9/h3-9,12-13,16-17,33H,10-11,14-15H2,1-2H3;3-7,10,12-13H,8-9,11H2,1-2H3,(H,26,27);1-3,9H,8H2
• InChIKey: SNDOTYKDBBLLJU-UHFFFAOYSA-N
• XLogP: 10.73
• TPSA: 236.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.08
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone?

The IUPAC name of 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone (CID 160881965) is 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone.

What is the SMILES notation for 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone?

The canonical SMILES for 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone is COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)c(O)c5)CC4)cc3)c2cc1OC.COc1cc2nccc(Oc3ccc(CC(=O)C4(C(=O)O)CC4)cc3)c2cc1OC.Nc1ccc(F)c(O)c1.

What is the InChIKey of 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone?

The InChIKey is SNDOTYKDBBLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FNO6.C23H21NO6.C6H6FNO/c1-36-26-16-21-23(17-27(26)37-2)32-12-9-25(21)38-20-6-3-18(4-7-20)14-28(34)30(10-11-30)29(35)15-19-5-8-22(31)24(33)13-19;1-28-19-12-16-17(13-20(19)29-2)24-10-7-18(16)30-15-5-3-14(4-6-15)11-21(25)23(8-9-23)22(26)27;7-5-2-1-4(8)3-6(5)9/h3-9,12-13,16-17,33H,10-11,14-15H2,1-2H3;3-7,10,12-13H,8-9,11H2,1-2H3,(H,26,27);1-3,9H,8H2.

What are the key properties of 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone?

5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone has a molecular weight of 1050.08 g/mol, XLogP of 10.73, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-fluorophenol;1-[2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]acetyl]cyclopropane-1-carboxylic acid;2-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-[1-[2-(4-fluoro-3-hydroxyphenyl)acetyl]cyclopropyl]ethanone is sourced from PubChem (CID 160881965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).