(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C20H16O5 — CID 60596820

IUPAC(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOc1ccc2ccc(OC(=O)c3cccc4c3OCCO4)cc2c1
InChIInChI=1S/C20H16O5/c1-22-15-7-5-13-6-8-16(12-14(13)11-15)25-20(21)17-3-2-4-18-19(17)24-10-9-23-18/h2-8,11-12H,9-10H2,1H3
InChIKeyTZANRRDFSQFULK-UHFFFAOYSA-N
MW336.34 g/mol
LogP3.84
Rot. Bonds3

About (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate

(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 60596820) has the molecular formula C20H16O5 and a molecular weight of 336.34 g/mol. Its IUPAC name is (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID60596820
Molecular FormulaC20H16O5
Molecular Weight336.34 g/mol
Exact Mass336.10
IUPAC Name(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCOc1ccc2ccc(OC(=O)c3cccc4c3OCCO4)cc2c1
InChIInChI=1S/C20H16O5/c1-22-15-7-5-13-6-8-16(12-14(13)11-15)25-20(21)17-3-2-4-18-19(17)24-10-9-23-18/h2-8,11-12H,9-10H2,1H3
InChIKeyTZANRRDFSQFULK-UHFFFAOYSA-N
XLogP3.84
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 53.84
H-Bond Donors ≤ 50
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 (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 60596820) is (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate is COc1ccc2ccc(OC(=O)c3cccc4c3OCCO4)cc2c1.
What is the InChIKey of (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is TZANRRDFSQFULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O5/c1-22-15-7-5-13-6-8-16(12-14(13)11-15)25-20(21)17-3-2-4-18-19(17)24-10-9-23-18/h2-8,11-12H,9-10H2,1H3.
What are the key properties of (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 336.34 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 60596820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).