2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C27H22F3N3O4 — CID 118307656

About 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307656) has the molecular formula C27H22F3N3O4 and a molecular weight of 509.48 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• PubChem CID: 118307656
• Molecular Formula: C27H22F3N3O4
• Molecular Weight: 509.48 g/mol
• Exact Mass: 509.16
• IUPAC Name: 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
• SMILES: COc1cccc(COc2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cc2C(=O)O)c1
• InChI: InChI=1S/C27H22F3N3O4/c1-16-10-19(13-20(11-16)32-26-31-9-8-24(33-26)27(28,29)30)18-6-7-23(22(14-18)25(34)35)37-15-17-4-3-5-21(12-17)36-2/h3-14H,15H2,1-2H3,(H,34,35)(H,31,32,33)
• InChIKey: KHZOXDSEWZLDKJ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 93.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.48
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The IUPAC name of 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307656) is 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

What is the SMILES notation for 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The canonical SMILES for 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is COc1cccc(COc2ccc(-c3cc(C)cc(Nc4nccc(C(F)(F)F)n4)c3)cc2C(=O)O)c1.

What is the InChIKey of 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

The InChIKey is KHZOXDSEWZLDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N3O4/c1-16-10-19(13-20(11-16)32-26-31-9-8-24(33-26)27(28,29)30)18-6-7-23(22(14-18)25(34)35)37-15-17-4-3-5-21(12-17)36-2/h3-14H,15H2,1-2H3,(H,34,35)(H,31,32,33).

What are the key properties of 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?

2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 509.48 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methoxyphenyl)methoxy]-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).