ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

C26H29NO6 — CID 40954795

IUPACethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCCC[C@@H]4C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C26H29NO6/c1-4-31-26(30)18-8-10-19(11-9-18)33-24-17(3)32-25-20(23(24)29)12-13-22(28)21(25)15-27-14-6-5-7-16(27)2/h8-13,16,28H,4-7,14-15H2,1-3H3/t16-/m0/s1
InChIKeyXGORKVVNUHPGHE-INIZCTEOSA-N
MW451.52 g/mol
LogP5.15
Rot. Bonds6

About ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate

ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 40954795) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Nameethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
PubChem CID40954795
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Nameethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate
SMILESCCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCCC[C@@H]4C)c(O)ccc3c2=O)cc1
InChIInChI=1S/C26H29NO6/c1-4-31-26(30)18-8-10-19(11-9-18)33-24-17(3)32-25-20(23(24)29)12-13-22(28)21(25)15-27-14-6-5-7-16(27)2/h8-13,16,28H,4-7,14-15H2,1-3H3/t16-/m0/s1
InChIKeyXGORKVVNUHPGHE-INIZCTEOSA-N
XLogP5.15
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

1-[[3-(4-ethoxyphenoxy)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidine-2-carboxylic acid
CID 21204055
ethyl 1-[[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275940
methyl 4-[7-hydroxy-2-methyl-4-oxo-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-3-yl]oxybenzoate
CID 7562300
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
CID 2891801
ethyl 4-[[6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1,2-benzoxazol-3-yl]methoxy]benzoate
CID 136752921
ethyl 1-[[7-hydroxy-3-(4-methoxycarbonylphenoxy)-4-oxochromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275951
methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 16800660
[7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-8-yl]methyl-dimethylazanium
CID 7523443
ethyl 3-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxo-1H-quinoline-2-carboxylate
CID 7576585
ethyl 5-methoxy-2-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxylate
CID 686798
ethyl 4-[[9-(2-methoxyethyl)-2-methyl-4-oxo-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-3-yl]oxy]benzoate
CID 42570249
7-hydroxy-3-(4-methoxyphenoxy)-2-methyl-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
CID 6983942

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate (CID 40954795) is ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is CCOC(=O)c1ccc(Oc2c(C)oc3c(CN4CCCC[C@@H]4C)c(O)ccc3c2=O)cc1.
What is the InChIKey of ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is XGORKVVNUHPGHE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29NO6/c1-4-31-26(30)18-8-10-19(11-9-18)33-24-17(3)32-25-20(23(24)29)12-13-22(28)21(25)15-27-14-6-5-7-16(27)2/h8-13,16,28H,4-7,14-15H2,1-3H3/t16-/m0/s1.
What are the key properties of ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate?
ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 451.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[7-hydroxy-2-methyl-8-[[(2S)-2-methylpiperidin-1-yl]methyl]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 40954795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).