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

C26H27NO8 — CID 110275951

IUPACethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)C1
InChIInChI=1S/C26H27NO8/c1-3-33-26(31)17-5-4-12-27(13-17)14-20-21(28)11-10-19-23(29)22(15-34-24(19)20)35-18-8-6-16(7-9-18)25(30)32-2/h6-11,15,17,28H,3-5,12-14H2,1-2H3
InChIKeyFDEYYBGXWMWKED-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.85
Rot. Bonds7

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

ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate (PubChem CID 110275951) has the molecular formula C26H27NO8 and a molecular weight of 481.50 g/mol. Its IUPAC name is ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
PubChem CID110275951
Molecular FormulaC26H27NO8
Molecular Weight481.50 g/mol
Exact Mass481.17
IUPAC Nameethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)C1
InChIInChI=1S/C26H27NO8/c1-3-33-26(31)17-5-4-12-27(13-17)14-20-21(28)11-10-19-23(29)22(15-34-24(19)20)35-18-8-6-16(7-9-18)25(30)32-2/h6-11,15,17,28H,3-5,12-14H2,1-2H3
InChIKeyFDEYYBGXWMWKED-UHFFFAOYSA-N
XLogP3.85
TPSA115.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 1-[(3-chloro-7-hydroxy-4-oxochromen-8-yl)methyl]piperidine-3-carboxylate
CID 110275917
methyl 4-[8-[(4-ethylpiperazin-1-yl)methyl]-7-hydroxy-4-oxochromen-3-yl]oxybenzoate
CID 6067645
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
8-(azepan-1-ylmethyl)-3-(3,5-dimethylphenoxy)-7-hydroxychromen-4-one
CID 5322342
propyl 4-[7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 95399494
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 (3R)-1-[(2-methoxycarbonylfuran-3-yl)methyl]piperidine-3-carboxylate
CID 81339448
ethyl 1-[[4-(8-ethoxy-2-oxochromen-3-yl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275897
ethyl (3S)-1-[(5-methoxycarbonylfuran-2-yl)methyl]piperidine-3-carboxylate
CID 81338404
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
CID 40954795

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate (CID 110275951) is ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(Cc2c(O)ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)coc23)C1.
What is the InChIKey of ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
The InChIKey is FDEYYBGXWMWKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8/c1-3-33-26(31)17-5-4-12-27(13-17)14-20-21(28)11-10-19-23(29)22(15-34-24(19)20)35-18-8-6-16(7-9-18)25(30)32-2/h6-11,15,17,28H,3-5,12-14H2,1-2H3.
What are the key properties of ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate?
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate has a molecular weight of 481.50 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 110275951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).