methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate

C22H25NO8 — CID 155141114

IUPACmethyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(CNc2cc(C(C)=O)cc(OC)c2O)cc(C(C)=O)cc1OC
InChIInChI=1S/C22H25NO8/c1-12(24)14-6-16(22(19(9-14)29-4)31-11-20(26)30-5)10-23-17-7-15(13(2)25)8-18(28-3)21(17)27/h6-9,23,27H,10-11H2,1-5H3
InChIKeyFHCIZKDSOPUWFK-UHFFFAOYSA-N
MW431.44 g/mol
LogP2.98
Rot. Bonds10

About methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate

methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate (PubChem CID 155141114) has the molecular formula C22H25NO8 and a molecular weight of 431.44 g/mol. Its IUPAC name is methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate
PubChem CID155141114
Molecular FormulaC22H25NO8
Molecular Weight431.44 g/mol
Exact Mass431.16
IUPAC Namemethyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate
SMILESCOC(=O)COc1c(CNc2cc(C(C)=O)cc(OC)c2O)cc(C(C)=O)cc1OC
InChIInChI=1S/C22H25NO8/c1-12(24)14-6-16(22(19(9-14)29-4)31-11-20(26)30-5)10-23-17-7-15(13(2)25)8-18(28-3)21(17)27/h6-9,23,27H,10-11H2,1-5H3
InChIKeyFHCIZKDSOPUWFK-UHFFFAOYSA-N
XLogP2.98
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-4-hydroxy-5-methoxyphenyl]ethanone
CID 53327965
1-[3-[(5-acetyl-2-ethylsulfanyloxy-3-methoxyanilino)methyl]-4-ethylsulfanyloxy-5-methoxyphenyl]ethanone
CID 155141165
methyl 2-[2-[(tert-butylamino)methyl]-6-methoxyphenoxy]acetate
CID 63057770
methyl 2-[2,6-dimethoxy-4-(methylaminomethyl)phenoxy]acetate
CID 60889256
1-[3,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117321933
N-(5-acetyl-2-hydroxy-3-methoxyphenyl)-N-[(5-acetyl-2-hydroxy-3-methoxyphenyl)methyl]acetamide
CID 155141157
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
2-[2-[(tert-butylamino)methyl]-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104665072
(2E)-2-hydroxyimino-1-(3,4,5-trimethoxyphenyl)ethanone;1-(3,4,5-trimethoxyphenyl)ethanone
CID 172943589
methyl 2-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]acetate
CID 43622677
1-(3,5-dimethoxy-4-methylphenyl)ethanone
CID 20697318
1-[4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethoxyphenyl]ethanone
CID 22025593

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate (CID 155141114) is methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate is COC(=O)COc1c(CNc2cc(C(C)=O)cc(OC)c2O)cc(C(C)=O)cc1OC.
What is the InChIKey of methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate?
The InChIKey is FHCIZKDSOPUWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO8/c1-12(24)14-6-16(22(19(9-14)29-4)31-11-20(26)30-5)10-23-17-7-15(13(2)25)8-18(28-3)21(17)27/h6-9,23,27H,10-11H2,1-5H3.
What are the key properties of methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate?
methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate has a molecular weight of 431.44 g/mol, XLogP of 2.98, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-acetyl-2-[(5-acetyl-2-hydroxy-3-methoxyanilino)methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 155141114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).