3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

C29H26ClF6N3O4 — CID 170759699

About 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol

3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 170759699) has the molecular formula C29H26ClF6N3O4 and a molecular weight of 629.99 g/mol. Its IUPAC name is 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

• Compound Name: 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• PubChem CID: 170759699
• Molecular Formula: C29H26ClF6N3O4
• Molecular Weight: 629.99 g/mol
• Exact Mass: 629.15
• IUPAC Name: 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(OCCOCCN)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
• InChI: InChI=1S/C29H26ClF6N3O4/c1-39-23(15-25(38-39)29(34,35)36)20-7-9-24(26(27(20)40)18-4-8-22(30)21(14-18)28(31,32)33)43-16-17-2-5-19(6-3-17)42-13-12-41-11-10-37/h2-9,14-15,40H,10-13,16,37H2,1H3
• InChIKey: PSSAEHGMVBANAS-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 91.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.99
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The IUPAC name of 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 170759699) is 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

What is the SMILES notation for 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The canonical SMILES for 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(OCCOCCN)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.

What is the InChIKey of 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

The InChIKey is PSSAEHGMVBANAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClF6N3O4/c1-39-23(15-25(38-39)29(34,35)36)20-7-9-24(26(27(20)40)18-4-8-22(30)21(14-18)28(31,32)33)43-16-17-2-5-19(6-3-17)42-13-12-41-11-10-37/h2-9,14-15,40H,10-13,16,37H2,1H3.

What are the key properties of 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?

3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 629.99 g/mol, XLogP of 7.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(2-aminoethoxy)ethoxy]phenyl]methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 170759699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).