ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate

C26H26F3NO6 — CID 110275920

IUPACethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc23)C1
InChIInChI=1S/C26H26F3NO6/c1-3-35-25(33)15-7-6-12-30(13-15)14-18-19(31)11-10-17-22(32)21(16-8-4-5-9-20(16)34-2)24(26(27,28)29)36-23(17)18/h4-5,8-11,15,31H,3,6-7,12-14H2,1-2H3
InChIKeyRNLJGYXFDUIQPC-UHFFFAOYSA-N
MW505.49 g/mol
LogP4.97
Rot. Bonds6

About ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275920) has the molecular formula C26H26F3NO6 and a molecular weight of 505.49 g/mol. Its IUPAC name is ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
PubChem CID110275920
Molecular FormulaC26H26F3NO6
Molecular Weight505.49 g/mol
Exact Mass505.17
IUPAC Nameethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc23)C1
InChIInChI=1S/C26H26F3NO6/c1-3-35-25(33)15-7-6-12-30(13-15)14-18-19(31)11-10-17-22(32)21(16-8-4-5-9-20(16)34-2)24(26(27,28)29)36-23(17)18/h4-5,8-11,15,31H,3,6-7,12-14H2,1-2H3
InChIKeyRNLJGYXFDUIQPC-UHFFFAOYSA-N
XLogP4.97
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
7-hydroxy-3-(2-methoxyphenyl)-8-[(4-methylpiperidin-1-yl)methyl]-2-(trifluoromethyl)chromen-4-one
CID 5322217
8-[(3,5-dimethylpiperidin-1-yl)methyl]-7-hydroxy-3-(2-methoxyphenyl)-2-(trifluoromethyl)chromen-4-one
CID 110275701
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
ethyl 1-[(3-chloro-7-hydroxy-4-oxochromen-8-yl)methyl]piperidine-3-carboxylate
CID 110275917
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
3-(2,5-dimethylphenoxy)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
CID 7902679
ethyl (3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carboxylate
CID 104794493
3-(2-chlorophenoxy)-8-[[(2R)-2-ethylpiperidin-1-yl]methyl]-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 7172266
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate (CID 110275920) is ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(-c4ccccc4OC)c(C(F)(F)F)oc23)C1.
What is the InChIKey of ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?
The InChIKey is RNLJGYXFDUIQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3NO6/c1-3-35-25(33)15-7-6-12-30(13-15)14-18-19(31)11-10-17-22(32)21(16-8-4-5-9-20(16)34-2)24(26(27,28)29)36-23(17)18/h4-5,8-11,15,31H,3,6-7,12-14H2,1-2H3.
What are the key properties of ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate has a molecular weight of 505.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).