methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate

C18H18O6 — CID 23116288

IUPACmethyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C18H18O6/c1-3-13(18(23)24-2)14-8-12(20)9-15(21)16(14)17(22)10-4-6-11(19)7-5-10/h4-9,13,19-21H,3H2,1-2H3
InChIKeyUEJXOPFEFBKAEU-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.70
Rot. Bonds5

About methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate

methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate (PubChem CID 23116288) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate
PubChem CID23116288
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate
SMILESCCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccc(O)cc1
InChIInChI=1S/C18H18O6/c1-3-13(18(23)24-2)14-8-12(20)9-15(21)16(14)17(22)10-4-6-11(19)7-5-10/h4-9,13,19-21H,3H2,1-2H3
InChIKeyUEJXOPFEFBKAEU-UHFFFAOYSA-N
XLogP2.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(furan-3-carbonyl)-3,5-dihydroxyphenyl]butanoate
CID 23116408
methyl (2R)-2-[4-(4-hydroxyphenyl)phenyl]butanoate
CID 124565179
methyl 2-(2,4-dimethylphenyl)butanoate
CID 62802002
methyl 2-(2-amino-4-bromophenyl)butanoate
CID 143694344
methyl 2-(2-amino-3,5-difluorophenyl)butanoate
CID 106987849
methyl 3-(4-hydroxyphenoxy)-2-(2-hydroxyphenyl)propanoate
CID 117244441
methyl 2-(4-hydroxyphenoxy)butanoate
CID 23513287
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-(2,5-dimethoxy-3,4-dimethylphenyl)butanoate
CID 116964458
methyl 2-amino-3-methylbutanoate;propyl 4-hydroxybenzoate
CID 177159646
methyl 2-(1-benzothiophen-7-yl)butanoate
CID 81147486
methyl 2-(2-methoxy-3,4-dimethylphenyl)butanoate
CID 103434208

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate?
The IUPAC name of methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate (CID 23116288) is methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate.
What is the SMILES notation for methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate?
The canonical SMILES for methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate is CCC(C(=O)OC)c1cc(O)cc(O)c1C(=O)c1ccc(O)cc1.
What is the InChIKey of methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate?
The InChIKey is UEJXOPFEFBKAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O6/c1-3-13(18(23)24-2)14-8-12(20)9-15(21)16(14)17(22)10-4-6-11(19)7-5-10/h4-9,13,19-21H,3H2,1-2H3.
What are the key properties of methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate?
methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate has a molecular weight of 330.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dihydroxy-2-(4-hydroxybenzoyl)phenyl]butanoate is sourced from PubChem (CID 23116288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).