methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate

C28H23F3N2O4 — CID 90097068

IUPACmethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H23F3N2O4/c1-36-27(35)26(34)25-20(28(29,30)31)10-11-22(33-14-13-21(32-33)17-6-3-2-4-7-17)24(25)19-9-12-23-18(16-19)8-5-15-37-23/h2-4,6-7,9-14,16,26,34H,5,8,15H2,1H3
InChIKeyITXMXQPABMXFBL-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.76
Rot. Bonds5

About methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate (PubChem CID 90097068) has the molecular formula C28H23F3N2O4 and a molecular weight of 508.50 g/mol. Its IUPAC name is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
PubChem CID90097068
Molecular FormulaC28H23F3N2O4
Molecular Weight508.50 g/mol
Exact Mass508.16
IUPAC Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H23F3N2O4/c1-36-27(35)26(34)25-20(28(29,30)31)10-11-22(33-14-13-21(32-33)17-6-3-2-4-7-17)24(25)19-9-12-23-18(16-19)8-5-15-37-23/h2-4,6-7,9-14,16,26,34H,5,8,15H2,1H3
InChIKeyITXMXQPABMXFBL-UHFFFAOYSA-N
XLogP5.76
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate (CID 90097068) is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate is COC(=O)C(O)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2.
What is the InChIKey of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
The InChIKey is ITXMXQPABMXFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F3N2O4/c1-36-27(35)26(34)25-20(28(29,30)31)10-11-22(33-14-13-21(32-33)17-6-3-2-4-7-17)24(25)19-9-12-23-18(16-19)8-5-15-37-23/h2-4,6-7,9-14,16,26,34H,5,8,15H2,1H3.
What are the key properties of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate?
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate has a molecular weight of 508.50 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate is sourced from PubChem (CID 90097068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).