2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate

C44H86F6N2O27Ti7 — CID 140610004

About 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate

2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate (PubChem CID 140610004) has the molecular formula C44H86F6N2O27Ti7 and a molecular weight of 1524.22 g/mol. Its IUPAC name is 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate.

Molecular Properties

• Compound Name: 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate
• PubChem CID: 140610004
• Molecular Formula: C44H86F6N2O27Ti7
• Molecular Weight: 1524.22 g/mol
• Exact Mass: 1524.17
• IUPAC Name: 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate
• SMILES: CNc1ccc(C(c2ccc(NC(=O)c3cc(Oc4ccc(C(C)=O)c(C(=O)O)c4)ccc3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti]
• InChI: InChI=1S/C33H24F6N2O7.11CH4O.9H2O.7Ti/c1-17(42)24-13-11-23(16-27(24)30(46)47)48-22-12-14-25(29(44)45)26(15-22)28(43)41-21-9-5-19(6-10-21)31(32(34,35)36,33(37,38)39)18-3-7-20(40-2)8-4-18;11*1-2;;;;;;;;;;;;;;;;/h3-16,40H,1-2H3,(H,41,43)(H,44,45)(H,46,47);11*2H,1H3;9*1H2
• InChIKey: YIKIFKFEZYWDNC-UHFFFAOYSA-N
• XLogP: -3.96
• TPSA: 648.06 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1524.22
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate?

The IUPAC name of 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate (CID 140610004) is 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate.

What is the SMILES notation for 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate?

The canonical SMILES for 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate is CNc1ccc(C(c2ccc(NC(=O)c3cc(Oc4ccc(C(C)=O)c(C(=O)O)c4)ccc3C(=O)O)cc2)(C(F)(F)F)C(F)(F)F)cc1.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.CO.O.O.O.O.O.O.O.O.O.[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].[Ti].

What is the InChIKey of 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate?

The InChIKey is YIKIFKFEZYWDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24F6N2O7.11CH4O.9H2O.7Ti/c1-17(42)24-13-11-23(16-27(24)30(46)47)48-22-12-14-25(29(44)45)26(15-22)28(43)41-21-9-5-19(6-10-21)31(32(34,35)36,33(37,38)39)18-3-7-20(40-2)8-4-18;11*1-2;;;;;;;;;;;;;;;;/h3-16,40H,1-2H3,(H,41,43)(H,44,45)(H,46,47);11*2H,1H3;9*1H2;;;;;;;.

What are the key properties of 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate?

2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate has a molecular weight of 1524.22 g/mol, XLogP of -3.96, 10 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-5-[4-carboxy-3-[[4-[1,1,1,3,3,3-hexafluoro-2-[4-(methylamino)phenyl]propan-2-yl]phenyl]carbamoyl]phenoxy]benzoic acid;methanol;titanium;nonahydrate is sourced from PubChem (CID 140610004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).