[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate

C20H17NO4 — CID 2310786

IUPAC[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C
InChIInChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-10,24H,11H2,1-2H3
InChIKeyBJGOGRVVVWRZRX-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.60
Rot. Bonds4

About [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate

[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate (PubChem CID 2310786) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate.

Molecular Properties

Compound Name[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate
PubChem CID2310786
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C
InChIInChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-10,24H,11H2,1-2H3
InChIKeyBJGOGRVVVWRZRX-UHFFFAOYSA-N
XLogP3.60
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
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 [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate?
The IUPAC name of [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate (CID 2310786) is [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate.
What is the SMILES notation for [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate?
The canonical SMILES for [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate is CC(=O)Oc1ccc(C(=O)Cc2ccc3ccccc3n2)c(O)c1C.
What is the InChIKey of [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate?
The InChIKey is BJGOGRVVVWRZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-19(25-13(2)22)10-9-16(20(12)24)18(23)11-15-8-7-14-5-3-4-6-17(14)21-15/h3-10,24H,11H2,1-2H3.
What are the key properties of [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate?
[3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate has a molecular weight of 335.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-methyl-4-(2-quinolin-2-ylacetyl)phenyl] acetate is sourced from PubChem (CID 2310786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).