(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate

C15H14O5 — CID 162747341

IUPAC(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
SMILESCOc1cccc2c(O)c(C(C)=O)cc(OC(C)=O)c12
InChIInChI=1S/C15H14O5/c1-8(16)11-7-13(20-9(2)17)14-10(15(11)18)5-4-6-12(14)19-3/h4-7,18H,1-3H3
InChIKeyQFXFFJNVUUAYJX-UHFFFAOYSA-N
MW274.27 g/mol
LogP2.68
Rot. Bonds3

About (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate

(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate (PubChem CID 162747341) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate.

Molecular Properties

Compound Name(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
PubChem CID162747341
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate
SMILESCOc1cccc2c(O)c(C(C)=O)cc(OC(C)=O)c12
InChIInChI=1S/C15H14O5/c1-8(16)11-7-13(20-9(2)17)14-10(15(11)18)5-4-6-12(14)19-3/h4-7,18H,1-3H3
InChIKeyQFXFFJNVUUAYJX-UHFFFAOYSA-N
XLogP2.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-3,8-dimethoxynaphthalen-1-yl) acetate
CID 19873029
(2-acetyl-3-methoxyphenyl) acetate
CID 15090735
(2-acetyloxy-3-methoxyphenyl) acetate
CID 11564821
1-(1-hydroxy-4,5,8-trimethoxynaphthalen-2-yl)ethanone;methylperoxymethane
CID 174728392
(4-acetyloxy-3-methoxy-8-methylnaphthalen-1-yl) acetate
CID 19872716
1-acetyl-3-hydroxy-10-methoxybenzo[c]chromen-6-one
CID 171935988
(2-acetyl-5-acetyloxy-4,6,8-trimethoxynaphthalen-1-yl) acetate
CID 11509078
triphenylen-1-yl acetate
CID 87276472
(3-ethoxy-4-hydroxy-8-methoxynaphthalen-1-yl) 2-formyl-2-methyl-3-oxopropanoate
CID 19910214
(2-acetyl-6-hydroxyphenyl) acetate
CID 586390
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
ethyl 4-acetyloxy-5,8-dimethoxy-1-methylnaphthalene-2-carboxylate
CID 11724307

Frequently Asked Questions

What is the IUPAC name of (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate?
The IUPAC name of (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate (CID 162747341) is (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate.
What is the SMILES notation for (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate?
The canonical SMILES for (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate is COc1cccc2c(O)c(C(C)=O)cc(OC(C)=O)c12.
What is the InChIKey of (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate?
The InChIKey is QFXFFJNVUUAYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O5/c1-8(16)11-7-13(20-9(2)17)14-10(15(11)18)5-4-6-12(14)19-3/h4-7,18H,1-3H3.
What are the key properties of (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate?
(3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate has a molecular weight of 274.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyl-4-hydroxy-8-methoxynaphthalen-1-yl) acetate is sourced from PubChem (CID 162747341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).