[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium

C16H17O3+ — CID 162412134

IUPAC[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium
SMILESCOC1=CC(=[O+]\C)/C(=C/c2ccccc2)C(OC)=C1
InChIInChI=1S/C16H17O3/c1-17-13-10-15(18-2)14(16(11-13)19-3)9-12-7-5-4-6-8-12/h4-11H,1-3H3/q+1
InChIKeyMMSYMJHJBKGPBT-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.88
Rot. Bonds3

About [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium

[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium (PubChem CID 162412134) has the molecular formula C16H17O3+ and a molecular weight of 257.31 g/mol. Its IUPAC name is [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium.

Molecular Properties

Compound Name[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium
PubChem CID162412134
Molecular FormulaC16H17O3+
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium
SMILESCOC1=CC(=[O+]\C)/C(=C/c2ccccc2)C(OC)=C1
InChIInChI=1S/C16H17O3/c1-17-13-10-15(18-2)14(16(11-13)19-3)9-12-7-5-4-6-8-12/h4-11H,1-3H3/q+1
InChIKeyMMSYMJHJBKGPBT-UHFFFAOYSA-N
XLogP2.88
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium?
The IUPAC name of [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium (CID 162412134) is [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium.
What is the SMILES notation for [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium?
The canonical SMILES for [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium is COC1=CC(=[O+]\C)/C(=C/c2ccccc2)C(OC)=C1.
What is the InChIKey of [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium?
The InChIKey is MMSYMJHJBKGPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17O3/c1-17-13-10-15(18-2)14(16(11-13)19-3)9-12-7-5-4-6-8-12/h4-11H,1-3H3/q+1.
What are the key properties of [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium?
[(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium has a molecular weight of 257.31 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-6-benzylidene-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]-methyloxidanium is sourced from PubChem (CID 162412134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).