5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

C16H15NO5 — CID 126483972

IUPAC5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCOc1ccc(C2COc3cc(C=O)cc(OC)c3O2)cn1
InChIInChI=1S/C16H15NO5/c1-19-12-5-10(8-18)6-13-16(12)22-14(9-21-13)11-3-4-15(20-2)17-7-11/h3-8,14H,9H2,1-2H3
InChIKeyTVOZWBKESBNSEV-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.42
Rot. Bonds4

About 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde

5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (PubChem CID 126483972) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.

Molecular Properties

Compound Name5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
PubChem CID126483972
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde
SMILESCOc1ccc(C2COc3cc(C=O)cc(OC)c3O2)cn1
InChIInChI=1S/C16H15NO5/c1-19-12-5-10(8-18)6-13-16(12)22-14(9-21-13)11-3-4-15(20-2)17-7-11/h3-8,14H,9H2,1-2H3
InChIKeyTVOZWBKESBNSEV-UHFFFAOYSA-N
XLogP2.42
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The IUPAC name of 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde (CID 126483972) is 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde.
What is the SMILES notation for 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The canonical SMILES for 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is COc1ccc(C2COc3cc(C=O)cc(OC)c3O2)cn1.
What is the InChIKey of 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
The InChIKey is TVOZWBKESBNSEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-19-12-5-10(8-18)6-13-16(12)22-14(9-21-13)11-3-4-15(20-2)17-7-11/h3-8,14H,9H2,1-2H3.
What are the key properties of 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde?
5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde has a molecular weight of 301.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-7-carbaldehyde is sourced from PubChem (CID 126483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).