ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate

C24H30O6 — CID 54379044

IUPACethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(O)c(-c2cc(CCCC(=O)OCC)ccc2O)c1
InChIInChI=1S/C24H30O6/c1-3-29-23(27)9-5-7-17-11-13-21(25)19(15-17)20-16-18(12-14-22(20)26)8-6-10-24(28)30-4-2/h11-16,25-26H,3-10H2,1-2H3
InChIKeyUYQIAPFUBUDRHQ-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.54
Rot. Bonds11

About ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate

ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate (PubChem CID 54379044) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
PubChem CID54379044
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Nameethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate
SMILESCCOC(=O)CCCc1ccc(O)c(-c2cc(CCCC(=O)OCC)ccc2O)c1
InChIInChI=1S/C24H30O6/c1-3-29-23(27)9-5-7-17-11-13-21(25)19(15-17)20-16-18(12-14-22(20)26)8-6-10-24(28)30-4-2/h11-16,25-26H,3-10H2,1-2H3
InChIKeyUYQIAPFUBUDRHQ-UHFFFAOYSA-N
XLogP4.54
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate with MolForge

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Related Compounds

ethyl 4-(4-hydroxyphenyl)butanoate
CID 11333255
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-(4-methylphenyl)butanoate
CID 10013221
butyl 4-(4-hydroxy-3-methylphenyl)butanoate
CID 174757530
ethyl 4-(4-chlorophenyl)butanoate
CID 14921100
ethyl 3-[4-hydroxy-3-(3-propylphenyl)phenyl]propanoate
CID 166450114
ethyl 4-(3-aminophenyl)butanoate
CID 66895353
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
CID 54494759
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333
ethyl 3-[3-[2-[(4-bromo-2-fluorophenyl)methoxy]-5-(3-ethoxy-3-oxopropyl)phenyl]-4-hydroxyphenyl]propanoate
CID 54563713
ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate?
The IUPAC name of ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate (CID 54379044) is ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate.
What is the SMILES notation for ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate?
The canonical SMILES for ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate is CCOC(=O)CCCc1ccc(O)c(-c2cc(CCCC(=O)OCC)ccc2O)c1.
What is the InChIKey of ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate?
The InChIKey is UYQIAPFUBUDRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O6/c1-3-29-23(27)9-5-7-17-11-13-21(25)19(15-17)20-16-18(12-14-22(20)26)8-6-10-24(28)30-4-2/h11-16,25-26H,3-10H2,1-2H3.
What are the key properties of ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate?
ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate has a molecular weight of 414.50 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[5-(4-ethoxy-4-oxobutyl)-2-hydroxyphenyl]-4-hydroxyphenyl]butanoate is sourced from PubChem (CID 54379044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).