[3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate

C29H22Cl2F6N2O6 — CID 170766039

About [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate

[3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate (PubChem CID 170766039) has the molecular formula C29H22Cl2F6N2O6 and a molecular weight of 679.40 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate.

Molecular Properties

• Compound Name: [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate
• PubChem CID: 170766039
• Molecular Formula: C29H22Cl2F6N2O6
• Molecular Weight: 679.40 g/mol
• Exact Mass: 678.08
• IUPAC Name: [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate
• SMILES: Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1OC(=O)C(O)(CO)CO
• InChI: InChI=1S/C29H22Cl2F6N2O6/c1-39-21(11-23(38-39)29(35,36)37)18-7-9-22(44-12-15-2-5-17(30)6-3-15)24(25(18)45-26(42)27(43,13-40)14-41)16-4-8-20(31)19(10-16)28(32,33)34/h2-11,40-41,43H,12-14H2,1H3
• InChIKey: AHMZJIKOIYOTSW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 114.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.40
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate?

The IUPAC name of [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate (CID 170766039) is [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate.

What is the SMILES notation for [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate?

The canonical SMILES for [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1OC(=O)C(O)(CO)CO.

What is the InChIKey of [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate?

The InChIKey is AHMZJIKOIYOTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F6N2O6/c1-39-21(11-23(38-39)29(35,36)37)18-7-9-22(44-12-15-2-5-17(30)6-3-15)24(25(18)45-26(42)27(43,13-40)14-41)16-4-8-20(31)19(10-16)28(32,33)34/h2-11,40-41,43H,12-14H2,1H3.

What are the key properties of [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate?

[3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate has a molecular weight of 679.40 g/mol, XLogP of 6.30, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4-chlorophenyl)methoxy]-2-[4-chloro-3-(trifluoromethyl)phenyl]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenyl] 2,3-dihydroxy-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 170766039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).