tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate

C23H24O8 — CID 69027346

IUPACtert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC(=O)OC(C)(C)C)cc3o2)cc1OC
InChIInChI=1S/C23H24O8/c1-23(2,3)31-21(26)12-29-14-9-15(24)22-16(25)11-18(30-20(22)10-14)13-6-7-17(27-4)19(8-13)28-5/h6-11,24H,12H2,1-5H3
InChIKeyMDQMRHXRQDPOOT-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate

tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate (PubChem CID 69027346) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
PubChem CID69027346
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Nametert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(OCC(=O)OC(C)(C)C)cc3o2)cc1OC
InChIInChI=1S/C23H24O8/c1-23(2,3)31-21(26)12-29-14-9-15(24)22-16(25)11-18(30-20(22)10-14)13-6-7-17(27-4)19(8-13)28-5/h6-11,24H,12H2,1-5H3
InChIKeyMDQMRHXRQDPOOT-UHFFFAOYSA-N
XLogP3.90
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[5-(carboxymethoxy)-2-[3-(carboxymethoxy)-4-methoxyphenyl]-4-oxochromen-7-yl]oxyacetic acid
CID 67582589
2-(3-chloro-4-methoxyphenyl)-5-hydroxy-7-(methoxymethoxy)chromen-4-one
CID 59152476
2-(3,4-dimethoxyphenyl)-7-(2-hydroxyethoxy)-5-methoxychromen-4-one;2-(3,4-dimethoxyphenyl)-7-hydroxy-5-methoxychromen-4-one
CID 157085920
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
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
[5-[7-(2,3-dihydroxypropoxy)-5-hydroxy-4-oxochromen-2-yl]-2-methoxyphenyl] 2-methylpropanoate
CID 19049260
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
7-(2,3-dihydroxypropoxy)-5-hydroxy-2-(4-methoxy-3-propoxyphenyl)chromen-4-one
CID 19049226
2-(3,4-dimethoxyphenyl)-5,7-dimethoxychromen-4-one
CID 158796402
2-[2-(3-cyclopentyloxy-4-methoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetonitrile
CID 15389638
2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 118710991
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate (CID 69027346) is tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate is COc1ccc(-c2cc(=O)c3c(O)cc(OCC(=O)OC(C)(C)C)cc3o2)cc1OC.
What is the InChIKey of tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
The InChIKey is MDQMRHXRQDPOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O8/c1-23(2,3)31-21(26)12-29-14-9-15(24)22-16(25)11-18(30-20(22)10-14)13-6-7-17(27-4)19(8-13)28-5/h6-11,24H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate?
tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate has a molecular weight of 428.44 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 69027346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).