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

C28H21F3N2O4 — CID 90097109

IUPACmethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H21F3N2O4/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/h2-4,6-7,9-14,16H,5,8,15H2,1H3
InChIKeyOILPYMMVSWKHPU-UHFFFAOYSA-N
MW506.48 g/mol
LogP5.91
Rot. Bonds5

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

methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate (PubChem CID 90097109) has the molecular formula C28H21F3N2O4 and a molecular weight of 506.48 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-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
PubChem CID90097109
Molecular FormulaC28H21F3N2O4
Molecular Weight506.48 g/mol
Exact Mass506.15
IUPAC Namemethyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
SMILESCOC(=O)C(=O)c1c(C(F)(F)F)ccc(-n2ccc(-c3ccccc3)n2)c1-c1ccc2c(c1)CCCO2
InChIInChI=1S/C28H21F3N2O4/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/h2-4,6-7,9-14,16H,5,8,15H2,1H3
InChIKeyOILPYMMVSWKHPU-UHFFFAOYSA-N
XLogP5.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-oxoacetate?
The IUPAC name of methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate (CID 90097109) is methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate.
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-oxoacetate?
The canonical SMILES for methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate 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-oxoacetate?
The InChIKey is OILPYMMVSWKHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F3N2O4/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/h2-4,6-7,9-14,16H,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-oxoacetate?
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-phenylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate has a molecular weight of 506.48 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 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-oxoacetate is sourced from PubChem (CID 90097109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).