(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate

C17H18O6 — CID 70442854

IUPAC(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate
SMILESCOc1cc2ccccc2c(OC(=O)C(C)OC(C)=O)c1OC
InChIInChI=1S/C17H18O6/c1-10(22-11(2)18)17(19)23-15-13-8-6-5-7-12(13)9-14(20-3)16(15)21-4/h5-10H,1-4H3
InChIKeyNCKGESXBMFWSHR-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.71
Rot. Bonds5

About (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate

(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate (PubChem CID 70442854) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate.

Molecular Properties

Compound Name(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate
PubChem CID70442854
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate
SMILESCOc1cc2ccccc2c(OC(=O)C(C)OC(C)=O)c1OC
InChIInChI=1S/C17H18O6/c1-10(22-11(2)18)17(19)23-15-13-8-6-5-7-12(13)9-14(20-3)16(15)21-4/h5-10H,1-4H3
InChIKeyNCKGESXBMFWSHR-UHFFFAOYSA-N
XLogP2.71
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate?
The IUPAC name of (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate (CID 70442854) is (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate.
What is the SMILES notation for (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate?
The canonical SMILES for (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate is COc1cc2ccccc2c(OC(=O)C(C)OC(C)=O)c1OC.
What is the InChIKey of (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate?
The InChIKey is NCKGESXBMFWSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-10(22-11(2)18)17(19)23-15-13-8-6-5-7-12(13)9-14(20-3)16(15)21-4/h5-10H,1-4H3.
What are the key properties of (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate?
(2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate has a molecular weight of 318.33 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethoxynaphthalen-1-yl) 2-acetyloxypropanoate is sourced from PubChem (CID 70442854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).