2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione

C18H18O5 — CID 89362847

IUPAC2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(/C=C\C2=CC(=O)C(C)=CC2=O)cc(OC)c1OC
InChIInChI=1S/C18H18O5/c1-11-7-15(20)13(10-14(11)19)6-5-12-8-16(21-2)18(23-4)17(9-12)22-3/h5-10H,1-4H3/b6-5-
InChIKeyZWVCEFWWNAWPIG-WAYWQWQTSA-N
MW314.34 g/mol
LogP2.75
Rot. Bonds5

About 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione

2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 89362847) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
PubChem CID89362847
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione
SMILESCOc1cc(/C=C\C2=CC(=O)C(C)=CC2=O)cc(OC)c1OC
InChIInChI=1S/C18H18O5/c1-11-7-15(20)13(10-14(11)19)6-5-12-8-16(21-2)18(23-4)17(9-12)22-3/h5-10H,1-4H3/b6-5-
InChIKeyZWVCEFWWNAWPIG-WAYWQWQTSA-N
XLogP2.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
1,2,3-trimethoxy-5-[4-[4-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]phenyl]benzene
CID 155816049
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795
2-methyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 19688317
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
5-[(E)-3,3-dimethylbut-1-enyl]-1,2,3-trimethoxybenzene
CID 20785899
5-[2-(3,4-dimethoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene;phosphoric acid
CID 69301542
1,2,3-trimethoxy-5-[(Z)-2-nitroethenyl]benzene
CID 23803810
2-methoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]aniline
CID 53415045
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione (CID 89362847) is 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione is COc1cc(/C=C\C2=CC(=O)C(C)=CC2=O)cc(OC)c1OC.
What is the InChIKey of 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is ZWVCEFWWNAWPIG-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H18O5/c1-11-7-15(20)13(10-14(11)19)6-5-12-8-16(21-2)18(23-4)17(9-12)22-3/h5-10H,1-4H3/b6-5-.
What are the key properties of 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione?
2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 314.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 89362847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).