2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate

C17H16O5 — CID 78829912

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C17H16O5/c1-11-3-4-12(9-15(11)19-2)17(18)22-13-5-6-14-16(10-13)21-8-7-20-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRLWDDZYGKUFGAQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.99
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate

2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate (PubChem CID 78829912) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
PubChem CID78829912
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)Oc2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C17H16O5/c1-11-3-4-12(9-15(11)19-2)17(18)22-13-5-6-14-16(10-13)21-8-7-20-14/h3-6,9-10H,7-8H2,1-2H3
InChIKeyRLWDDZYGKUFGAQ-UHFFFAOYSA-N
XLogP2.99
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
2,3-dihydro-1,4-benzodioxin-6-yl 1-methylpyrazole-4-carboxylate
CID 78829908
(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
CID 732048
1,3-benzodioxol-5-yl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 9243955
(3,4-dimethylphenyl) 4-methoxybenzoate
CID 4928836
1,3-benzodioxol-5-yl 3,5-dimethoxy-4-phenylmethoxybenzoate
CID 9243949
1,3-benzodioxol-5-yl 3-bromo-4-ethoxy-5-methoxybenzoate
CID 7913306
(4-propoxyphenyl) 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55364102
2,3-dihydro-1,4-benzodioxin-6-yl 2-ethoxybenzoate
CID 86912466
amino 3-methoxy-4-methylbenzoate
CID 175307316

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate (CID 78829912) is 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate is COc1cc(C(=O)Oc2ccc3c(c2)OCCO3)ccc1C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate?
The InChIKey is RLWDDZYGKUFGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11-3-4-12(9-15(11)19-2)17(18)22-13-5-6-14-16(10-13)21-8-7-20-14/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate?
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate has a molecular weight of 300.31 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 78829912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).