6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde

C20H19NO5 — CID 162949981

IUPAC6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1ccc(C=C2NCCc3cc4c(cc32)OCO4)c(C=O)c1OC
InChIInChI=1S/C20H19NO5/c1-23-17-4-3-12(15(10-22)20(17)24-2)7-16-14-9-19-18(25-11-26-19)8-13(14)5-6-21-16/h3-4,7-10,21H,5-6,11H2,1-2H3
InChIKeyNMZLYCCNMOSMED-UHFFFAOYSA-N
MW353.37 g/mol
LogP2.89
Rot. Bonds4

About 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde

6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde (PubChem CID 162949981) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
PubChem CID162949981
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1ccc(C=C2NCCc3cc4c(cc32)OCO4)c(C=O)c1OC
InChIInChI=1S/C20H19NO5/c1-23-17-4-3-12(15(10-22)20(17)24-2)7-16-14-9-19-18(25-11-26-19)8-13(14)5-6-21-16/h3-4,7-10,21H,5-6,11H2,1-2H3
InChIKeyNMZLYCCNMOSMED-UHFFFAOYSA-N
XLogP2.89
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde (CID 162949981) is 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde is COc1ccc(C=C2NCCc3cc4c(cc32)OCO4)c(C=O)c1OC.
What is the InChIKey of 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde?
The InChIKey is NMZLYCCNMOSMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-23-17-4-3-12(15(10-22)20(17)24-2)7-16-14-9-19-18(25-11-26-19)8-13(14)5-6-21-16/h3-4,7-10,21H,5-6,11H2,1-2H3.
What are the key properties of 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde?
6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde has a molecular weight of 353.37 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7,8-dihydro-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-ylidenemethyl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 162949981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).