[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate

C22H26O7 — CID 67633588

IUPAC[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
SMILESCCOC(=O)Cc1ccc(OC(=O)C(CC)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H26O7/c1-5-16(15-8-9-17(23)19(13-15)26-3)22(25)29-18-10-7-14(11-20(18)27-4)12-21(24)28-6-2/h7-11,13,16,23H,5-6,12H2,1-4H3
InChIKeyJKHVWRFHVMSYQJ-UHFFFAOYSA-N
MW402.44 g/mol
LogP3.61
Rot. Bonds9

About [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate

[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate (PubChem CID 67633588) has the molecular formula C22H26O7 and a molecular weight of 402.44 g/mol. Its IUPAC name is [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate.

Molecular Properties

Compound Name[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
PubChem CID67633588
Molecular FormulaC22H26O7
Molecular Weight402.44 g/mol
Exact Mass402.17
IUPAC Name[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate
SMILESCCOC(=O)Cc1ccc(OC(=O)C(CC)c2ccc(O)c(OC)c2)c(OC)c1
InChIInChI=1S/C22H26O7/c1-5-16(15-8-9-17(23)19(13-15)26-3)22(25)29-18-10-7-14(11-20(18)27-4)12-21(24)28-6-2/h7-11,13,16,23H,5-6,12H2,1-4H3
InChIKeyJKHVWRFHVMSYQJ-UHFFFAOYSA-N
XLogP3.61
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate with MolForge

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Related Compounds

2-[4-[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxy-3-methoxyphenyl]acetic acid
CID 54022503
methoxymethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 121224875
ethyl 2-(3-methoxy-4-methylsulfanylphenyl)acetate
CID 91881387
ethyl 2-[4-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134638973
ethyl 2-[4-methoxy-3-(2-oxopropylsulfanyl)phenyl]acetate
CID 66764935
[5-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl]boronic acid
CID 90360455
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
CID 162941342
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
5-[4-[5-(4-hydroxy-3-methoxyphenyl)-2,4-dioxopentyl]-2-methoxyphenoxy]-5-oxopentanoic acid
CID 59499467
ethyl 2-(3-cyano-4-methoxyphenyl)acetate
CID 134652114
2-phenoxyethyl 2-(4-hydroxy-3-methoxyphenyl)acetate
CID 134231770
2-(4-hydroxy-3-methoxyphenyl)acetic acid;hydrate
CID 141474134

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate?
The IUPAC name of [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate (CID 67633588) is [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate.
What is the SMILES notation for [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate?
The canonical SMILES for [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate is CCOC(=O)Cc1ccc(OC(=O)C(CC)c2ccc(O)c(OC)c2)c(OC)c1.
What is the InChIKey of [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate?
The InChIKey is JKHVWRFHVMSYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O7/c1-5-16(15-8-9-17(23)19(13-15)26-3)22(25)29-18-10-7-14(11-20(18)27-4)12-21(24)28-6-2/h7-11,13,16,23H,5-6,12H2,1-4H3.
What are the key properties of [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate?
[4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate has a molecular weight of 402.44 g/mol, XLogP of 3.61, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxy-2-oxoethyl)-2-methoxyphenyl] 2-(4-hydroxy-3-methoxyphenyl)butanoate is sourced from PubChem (CID 67633588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).