methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate

C21H22O8 — CID 66571827

IUPACmethyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OCOCc2cc(CC(=O)OC)ccc2O)c(C=O)c1
InChIInChI=1S/C21H22O8/c1-26-20(24)9-14-3-5-18(23)17(8-14)12-28-13-29-19-6-4-15(7-16(19)11-22)10-21(25)27-2/h3-8,11,23H,9-10,12-13H2,1-2H3
InChIKeyDULIGNKUMOZSON-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.19
Rot. Bonds10

About methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate

methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate (PubChem CID 66571827) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate
PubChem CID66571827
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Namemethyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OCOCc2cc(CC(=O)OC)ccc2O)c(C=O)c1
InChIInChI=1S/C21H22O8/c1-26-20(24)9-14-3-5-18(23)17(8-14)12-28-13-29-19-6-4-15(7-16(19)11-22)10-21(25)27-2/h3-8,11,23H,9-10,12-13H2,1-2H3
InChIKeyDULIGNKUMOZSON-UHFFFAOYSA-N
XLogP2.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-cyano-4-hydroxyphenyl)acetate;methyl 2-(3-formyl-4-hydroxyphenyl)acetate
CID 157063999
methyl 2-(3-chloro-4-formylphenyl)acetate
CID 59520437
sodium 2,4-bis(2-methoxy-2-oxoethyl)phenolate
CID 162321881
methyl 2-[3-(2-formyl-4-nitrophenoxy)-4-methoxyphenyl]acetate
CID 86677221
2-hydroxy-5-(2-oxopropyl)benzaldehyde
CID 130776393
CID 89359117
CID 89359117
tert-butyl N-[2-[3-formyl-4-(methoxymethoxy)phenyl]ethyl]carbamate
CID 166045337
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
methyl 2-(3,4-dioctoxyphenyl)acetate
CID 22938281
methyl 2-[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]acetate
CID 134307216
methyl 2-[4-(2-aminoethoxy)-3-chlorophenyl]acetate
CID 69211137
sodium 4-(2-methoxy-2-oxoethyl)phenolate
CID 70152543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate (CID 66571827) is methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate is COC(=O)Cc1ccc(OCOCc2cc(CC(=O)OC)ccc2O)c(C=O)c1.
What is the InChIKey of methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate?
The InChIKey is DULIGNKUMOZSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-26-20(24)9-14-3-5-18(23)17(8-14)12-28-13-29-19-6-4-15(7-16(19)11-22)10-21(25)27-2/h3-8,11,23H,9-10,12-13H2,1-2H3.
What are the key properties of methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate?
methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate has a molecular weight of 402.40 g/mol, XLogP of 2.19, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[2-formyl-4-(2-methoxy-2-oxoethyl)phenoxy]methoxymethyl]-4-hydroxyphenyl]acetate is sourced from PubChem (CID 66571827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).