3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

C15H10O5 — CID 59051259

IUPAC3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCOc1ccc2c(c1)OC(=O)c1cccc(C=O)c1O2
InChIInChI=1S/C15H10O5/c1-18-10-5-6-12-13(7-10)20-15(17)11-4-2-3-9(8-16)14(11)19-12/h2-8H,1H3
InChIKeyPNRNCUSXAWJVNR-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.83
Rot. Bonds2

About 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde

3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (PubChem CID 59051259) has the molecular formula C15H10O5 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
PubChem CID59051259
Molecular FormulaC15H10O5
Molecular Weight270.24 g/mol
Exact Mass270.05
IUPAC Name3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
SMILESCOc1ccc2c(c1)OC(=O)c1cccc(C=O)c1O2
InChIInChI=1S/C15H10O5/c1-18-10-5-6-12-13(7-10)20-15(17)11-4-2-3-9(8-16)14(11)19-12/h2-8H,1H3
InChIKeyPNRNCUSXAWJVNR-UHFFFAOYSA-N
XLogP2.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-8-one
CID 91064588
3-methoxy-10-methyl-9-propan-2-yloxybenzo[b][1,4]benzodioxepin-6-one
CID 59051391
5-methoxy-1-benzofuran-2,3-dione
CID 153138791
(2Z)-6-methoxy-2-(naphthalen-1-ylmethylidene)-1-benzofuran-3-one
CID 5378595
4-(2-formyl-4-methoxyphenyl)-1,3-benzodioxole-5-carbaldehyde
CID 10613024
3-(4-methoxyphenyl)phthalaldehyde
CID 174870899
(2E)-2-[(2-aminophenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 177440525
7-methoxy-3-methylidenechromene-2,4-dione
CID 14090723
6'-methoxy-3'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-4'-carbaldehyde
CID 170415482
2-(3-fluoro-2-methylphenyl)-5-methoxybenzaldehyde
CID 114077817
2-(2-acetyl-5-methoxyphenyl)benzaldehyde
CID 42645680
8-methoxy-2,3-dihydro-1,4-benzodioxepin-5-one
CID 102049944

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The IUPAC name of 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde (CID 59051259) is 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde.
What is the SMILES notation for 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The canonical SMILES for 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is COc1ccc2c(c1)OC(=O)c1cccc(C=O)c1O2.
What is the InChIKey of 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
The InChIKey is PNRNCUSXAWJVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5/c1-18-10-5-6-12-13(7-10)20-15(17)11-4-2-3-9(8-16)14(11)19-12/h2-8H,1H3.
What are the key properties of 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde?
3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde has a molecular weight of 270.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde is sourced from PubChem (CID 59051259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).