ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate

C26H29NO7 — CID 110275940

IUPACethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc23)C1
InChIInChI=1S/C26H29NO7/c1-4-32-26(30)17-6-5-13-27(14-17)15-21-22(28)12-11-20-23(29)24(16(2)33-25(20)21)34-19-9-7-18(31-3)8-10-19/h7-12,17,28H,4-6,13-15H2,1-3H3
InChIKeyXQYWVJLMCIZEIN-UHFFFAOYSA-N
MW467.52 g/mol
LogP4.38
Rot. Bonds7

About ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate

ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275940) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
PubChem CID110275940
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Nameethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc23)C1
InChIInChI=1S/C26H29NO7/c1-4-32-26(30)17-6-5-13-27(14-17)15-21-22(28)12-11-20-23(29)24(16(2)33-25(20)21)34-19-9-7-18(31-3)8-10-19/h7-12,17,28H,4-6,13-15H2,1-3H3
InChIKeyXQYWVJLMCIZEIN-UHFFFAOYSA-N
XLogP4.38
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
ethyl 1-[(3-chloro-7-hydroxy-4-oxochromen-8-yl)methyl]piperidine-3-carboxylate
CID 110275917
ethyl 1-[[7-hydroxy-3-(2-methoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275920
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795
1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 21204055
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
8-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-7-hydroxy-3-(4-methoxyphenoxy)-2-methylchromen-4-one
CID 95399327
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
ethyl 1-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidine-3-carboxylate
CID 42926003

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate (CID 110275940) is ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(OC)cc4)c(C)oc23)C1.
What is the InChIKey of ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The InChIKey is XQYWVJLMCIZEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO7/c1-4-32-26(30)17-6-5-13-27(14-17)15-21-22(28)12-11-20-23(29)24(16(2)33-25(20)21)34-19-9-7-18(31-3)8-10-19/h7-12,17,28H,4-6,13-15H2,1-3H3.
What are the key properties of ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).