5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde

C19H16N2O5 — CID 160554399

IUPAC5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde
SMILESC=c1c(C=O)cc(=C/N=N/C=C2C=C(OC)C(=O)C(OC)=C2)cc1C=O
InChIInChI=1S/C19H16N2O5/c1-12-15(10-22)4-13(5-16(12)11-23)8-20-21-9-14-6-17(25-2)19(24)18(7-14)26-3/h4-11H,1H2,2-3H3/b21-20+
InChIKeyYTYUJWSVUFNEQF-QZQOTICOSA-N
MW352.35 g/mol
LogP1.44
Rot. Bonds6

About 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde

5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde (PubChem CID 160554399) has the molecular formula C19H16N2O5 and a molecular weight of 352.35 g/mol. Its IUPAC name is 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde
PubChem CID160554399
Molecular FormulaC19H16N2O5
Molecular Weight352.35 g/mol
Exact Mass352.11
IUPAC Name5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde
SMILESC=c1c(C=O)cc(=C/N=N/C=C2C=C(OC)C(=O)C(OC)=C2)cc1C=O
InChIInChI=1S/C19H16N2O5/c1-12-15(10-22)4-13(5-16(12)11-23)8-20-21-9-14-6-17(25-2)19(24)18(7-14)26-3/h4-11H,1H2,2-3H3/b21-20+
InChIKeyYTYUJWSVUFNEQF-QZQOTICOSA-N
XLogP1.44
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde?
The IUPAC name of 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde (CID 160554399) is 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde.
What is the SMILES notation for 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde?
The canonical SMILES for 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde is C=c1c(C=O)cc(=C/N=N/C=C2C=C(OC)C(=O)C(OC)=C2)cc1C=O.
What is the InChIKey of 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde?
The InChIKey is YTYUJWSVUFNEQF-QZQOTICOSA-N. The full InChI is InChI=1S/C19H16N2O5/c1-12-15(10-22)4-13(5-16(12)11-23)8-20-21-9-14-6-17(25-2)19(24)18(7-14)26-3/h4-11H,1H2,2-3H3/b21-20+.
What are the key properties of 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde?
5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde has a molecular weight of 352.35 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyldiazenyl]methylidene]-2-methylidenecyclohexa-3,6-diene-1,3-dicarbaldehyde is sourced from PubChem (CID 160554399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).