ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate

C36H40N2O12 — CID 10604672

IUPACethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)c3)oc2c1
InChIInChI=1S/C36H40N2O12/c1-6-47-34(42)21-48-24-16-25(39)35-26(40)18-28(50-30(35)17-24)23-7-8-27(43-2)29(15-23)49-20-33(41)38-11-9-37(10-12-38)19-22-13-31(44-3)36(46-5)32(14-22)45-4/h7-8,13-18,39H,6,9-12,19-21H2,1-5H3
InChIKeyFMVCZBNAKXYAKF-UHFFFAOYSA-N
MW692.72 g/mol
LogP3.87
Rot. Bonds14

About ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate

ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate (PubChem CID 10604672) has the molecular formula C36H40N2O12 and a molecular weight of 692.72 g/mol. Its IUPAC name is ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
PubChem CID10604672
Molecular FormulaC36H40N2O12
Molecular Weight692.72 g/mol
Exact Mass692.26
IUPAC Nameethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate
SMILESCCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)c3)oc2c1
InChIInChI=1S/C36H40N2O12/c1-6-47-34(42)21-48-24-16-25(39)35-26(40)18-28(50-30(35)17-24)23-7-8-27(43-2)29(15-23)49-20-33(41)38-11-9-37(10-12-38)19-22-13-31(44-3)36(46-5)32(14-22)45-4/h7-8,13-18,39H,6,9-12,19-21H2,1-5H3
InChIKeyFMVCZBNAKXYAKF-UHFFFAOYSA-N
XLogP3.87
TPSA155.67 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate with MolForge

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Related Compounds

tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
CID 69027346
2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
ethyl 2-[5-(5,7-dihydroxy-4-oxo-8-propylchromen-2-yl)-2-methoxyphenoxy]acetate
CID 19065205
ethyl 2-[5-(5,7-dihydroxy-4-oxo-6,8-dipropylchromen-2-yl)-2-methoxyphenoxy]acetate
CID 19065243
7-(2,3-dihydroxypropoxy)-5-hydroxy-2-(4-methoxy-3-propoxyphenyl)chromen-4-one
CID 19049226
[4-(5,6,7-trimethoxy-4-oxochromen-2-yl)phenyl] 4-benzylpiperazine-1-carboxylate
CID 118728182
7-ethoxy-5-methoxy-2-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 72703441
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 19049260
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-7-(2-imino-2-morpholin-4-ylethoxy)chromen-4-one
CID 54393802
1-[2-(5-hydroxy-4-oxo-2-phenylchromen-7-yl)oxyacetyl]piperidine-4-carboxylic acid
CID 29147856
1-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone;oxalic acid
CID 52994591
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate (CID 10604672) is ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate is CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)c3)oc2c1.
What is the InChIKey of ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate?
The InChIKey is FMVCZBNAKXYAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O12/c1-6-47-34(42)21-48-24-16-25(39)35-26(40)18-28(50-30(35)17-24)23-7-8-27(43-2)29(15-23)49-20-33(41)38-11-9-37(10-12-38)19-22-13-31(44-3)36(46-5)32(14-22)45-4/h7-8,13-18,39H,6,9-12,19-21H2,1-5H3.
What are the key properties of ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate?
ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate has a molecular weight of 692.72 g/mol, XLogP of 3.87, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-hydroxy-2-[4-methoxy-3-[2-oxo-2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 10604672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).