6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde

C17H14O4 — CID 88523382

IUPAC6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde
SMILESCOc1cccc2c1Oc1ccc(C=O)cc1C(=O)CC2
InChIInChI=1S/C17H14O4/c1-20-16-4-2-3-12-6-7-14(19)13-9-11(10-18)5-8-15(13)21-17(12)16/h2-5,8-10H,6-7H2,1H3
InChIKeyTVYRUSNOTACOLC-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.43
Rot. Bonds2

About 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde

6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde (PubChem CID 88523382) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde
PubChem CID88523382
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde
SMILESCOc1cccc2c1Oc1ccc(C=O)cc1C(=O)CC2
InChIInChI=1S/C17H14O4/c1-20-16-4-2-3-12-6-7-14(19)13-9-11(10-18)5-8-15(13)21-17(12)16/h2-5,8-10H,6-7H2,1H3
InChIKeyTVYRUSNOTACOLC-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde?
The IUPAC name of 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde (CID 88523382) is 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde.
What is the SMILES notation for 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde?
The canonical SMILES for 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde is COc1cccc2c1Oc1ccc(C=O)cc1C(=O)CC2.
What is the InChIKey of 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde?
The InChIKey is TVYRUSNOTACOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-20-16-4-2-3-12-6-7-14(19)13-9-11(10-18)5-8-15(13)21-17(12)16/h2-5,8-10H,6-7H2,1H3.
What are the key properties of 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde?
6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde has a molecular weight of 282.30 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-12-oxo-10,11-dihydrobenzo[b][1]benzoxocine-2-carbaldehyde is sourced from PubChem (CID 88523382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).