ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C26H25F3N2O4 — CID 58230774

IUPACethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(c2)CCC3CC(=O)OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-15-31(30-24(22)26(27,28)29)14-18-8-11-21-19(12-18)9-10-20(21)13-23(32)35-16-17-6-4-3-5-7-17/h3-8,11-12,15,20H,2,9-10,13-14,16H2,1H3
InChIKeyPGXSQRKPDBOBKG-UHFFFAOYSA-N
MW486.49 g/mol
LogP5.29
Rot. Bonds8

About ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 58230774) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID58230774
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Nameethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(c2)CCC3CC(=O)OCc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-15-31(30-24(22)26(27,28)29)14-18-8-11-21-19(12-18)9-10-20(21)13-23(32)35-16-17-6-4-3-5-7-17/h3-8,11-12,15,20H,2,9-10,13-14,16H2,1H3
InChIKeyPGXSQRKPDBOBKG-UHFFFAOYSA-N
XLogP5.29
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 58230774) is ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3c(c2)CCC3CC(=O)OCc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is PGXSQRKPDBOBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-2-34-25(33)22-15-31(30-24(22)26(27,28)29)14-18-8-11-21-19(12-18)9-10-20(21)13-23(32)35-16-17-6-4-3-5-7-17/h3-8,11-12,15,20H,2,9-10,13-14,16H2,1H3.
What are the key properties of ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 486.49 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 58230774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).