(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate

C18H18O5 — CID 57311028

IUPAC(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
SMILESCCC(=O)c1cccc(O)c1OC(=O)CCc1ccccc1O
InChIInChI=1S/C18H18O5/c1-2-14(19)13-7-5-9-16(21)18(13)23-17(22)11-10-12-6-3-4-8-15(12)20/h3-9,20-21H,2,10-11H2,1H3
InChIKeyBAFDDCIHZLHSKE-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.23
Rot. Bonds6

About (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate

(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate (PubChem CID 57311028) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
PubChem CID57311028
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate
SMILESCCC(=O)c1cccc(O)c1OC(=O)CCc1ccccc1O
InChIInChI=1S/C18H18O5/c1-2-14(19)13-7-5-9-16(21)18(13)23-17(22)11-10-12-6-3-4-8-15(12)20/h3-9,20-21H,2,10-11H2,1H3
InChIKeyBAFDDCIHZLHSKE-UHFFFAOYSA-N
XLogP3.23
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate?
The IUPAC name of (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate (CID 57311028) is (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate.
What is the SMILES notation for (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate?
The canonical SMILES for (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate is CCC(=O)c1cccc(O)c1OC(=O)CCc1ccccc1O.
What is the InChIKey of (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate?
The InChIKey is BAFDDCIHZLHSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-2-14(19)13-7-5-9-16(21)18(13)23-17(22)11-10-12-6-3-4-8-15(12)20/h3-9,20-21H,2,10-11H2,1H3.
What are the key properties of (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate?
(2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate has a molecular weight of 314.34 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-6-propanoylphenyl) 3-(2-hydroxyphenyl)propanoate is sourced from PubChem (CID 57311028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).