sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

C31H22FN2NaO3 — CID 144533120

About sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate

sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (PubChem CID 144533120) has the molecular formula C31H22FN2NaO3 and a molecular weight of 512.52 g/mol. Its IUPAC name is sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• PubChem CID: 144533120
• Molecular Formula: C31H22FN2NaO3
• Molecular Weight: 512.52 g/mol
• Exact Mass: 512.15
• IUPAC Name: sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate
• SMILES: O=C([O-])C1(c2ccc(-c3ccc(-c4oc5cc(F)ccc5c4N4Cc5ccccc5N4)cc3)cc2)CC1.[Na+]
• InChI: InChI=1S/C31H23FN2O3.Na/c32-24-13-14-25-27(17-24)37-29(28(25)34-18-22-3-1-2-4-26(22)33-34)21-7-5-19(6-8-21)20-9-11-23(12-10-20)31(15-16-31)30(35)36;/h1-14,17,33H,15-16,18H2,(H,35,36);/q;+1/p-1
• InChIKey: OKKBUVIAGUQTJC-UHFFFAOYSA-M
• XLogP: 3.04
• TPSA: 68.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.52
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The IUPAC name of sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate (CID 144533120) is sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate.

What is the SMILES notation for sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The canonical SMILES for sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is O=C([O-])C1(c2ccc(-c3ccc(-c4oc5cc(F)ccc5c4N4Cc5ccccc5N4)cc3)cc2)CC1.[Na+].

What is the InChIKey of sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

The InChIKey is OKKBUVIAGUQTJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H23FN2O3.Na/c32-24-13-14-25-27(17-24)37-29(28(25)34-18-22-3-1-2-4-26(22)33-34)21-7-5-19(6-8-21)20-9-11-23(12-10-20)31(15-16-31)30(35)36;/h1-14,17,33H,15-16,18H2,(H,35,36);/q;+1/p-1.

What are the key properties of sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate?

sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate has a molecular weight of 512.52 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[4-[4-[3-(1,3-dihydroindazol-2-yl)-6-fluoro-1-benzofuran-2-yl]phenyl]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 144533120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).