2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione

C22H18O4 — CID 56600039

IUPAC2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(c2cccc(/C=C\c3ccccc3)c2)C1=O
InChIInChI=1S/C22H18O4/c1-25-19-14-18(23)22(26-2)20(21(19)24)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3/b12-11-
InChIKeyKMJKKGYPUZQOPJ-QXMHVHEDSA-N
MW346.38 g/mol
LogP3.90
Rot. Bonds5

About 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione

2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 56600039) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID56600039
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOC1=CC(=O)C(OC)=C(c2cccc(/C=C\c3ccccc3)c2)C1=O
InChIInChI=1S/C22H18O4/c1-25-19-14-18(23)22(26-2)20(21(19)24)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3/b12-11-
InChIKeyKMJKKGYPUZQOPJ-QXMHVHEDSA-N
XLogP3.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione 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 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione (CID 56600039) is 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione is COC1=CC(=O)C(OC)=C(c2cccc(/C=C\c3ccccc3)c2)C1=O.
What is the InChIKey of 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KMJKKGYPUZQOPJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C22H18O4/c1-25-19-14-18(23)22(26-2)20(21(19)24)17-10-6-9-16(13-17)12-11-15-7-4-3-5-8-15/h3-14H,1-2H3/b12-11-.
What are the key properties of 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione?
2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 346.38 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethoxy-3-[3-[(Z)-2-phenylethenyl]phenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 56600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).