2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione

C21H16O3 — CID 91561910

IUPAC2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(C2=CC(=O)C=C(C=Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H16O3/c1-24-19-11-9-16(10-12-19)20-14-18(22)13-17(21(20)23)8-7-15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyAZTOULGWHXCCNY-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.87
Rot. Bonds4

About 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione

2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione (PubChem CID 91561910) has the molecular formula C21H16O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione
PubChem CID91561910
Molecular FormulaC21H16O3
Molecular Weight316.36 g/mol
Exact Mass316.11
IUPAC Name2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(C2=CC(=O)C=C(C=Cc3ccccc3)C2=O)cc1
InChIInChI=1S/C21H16O3/c1-24-19-11-9-16(10-12-19)20-14-18(22)13-17(21(20)23)8-7-15-5-3-2-4-6-15/h2-14H,1H3
InChIKeyAZTOULGWHXCCNY-UHFFFAOYSA-N
XLogP3.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(4-methoxyphenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 150304868
1-methoxy-4-[2-[4-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
CID 54482883
1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2,6-diphenylthiopyrylium
CID 136884128
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-(4-methoxyphenyl)-6-[(E)-2-phenylethenyl]pyridine
CID 135025720
3-[4-[2,4-bis(4-methoxyphenyl)-3-oxo-5-phenylcyclopenta-1,4-dien-1-yl]phenyl]-2,5-bis(4-methoxyphenyl)-4-phenylcyclopenta-2,4-dien-1-one
CID 70843008
benzaldehyde;1-methoxy-4-methylbenzene
CID 142165597
(E)-1-(2-bromo-5-methoxyphenyl)-3-phenylprop-2-en-1-one
CID 166437631
1-[3-(benzenesulfonyl)prop-1-enyl]-4-methoxybenzene
CID 74601306
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
4-hydroxy-5-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]cyclopent-4-ene-1,3-dione
CID 21480180

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione (CID 91561910) is 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione is COc1ccc(C2=CC(=O)C=C(C=Cc3ccccc3)C2=O)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is AZTOULGWHXCCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O3/c1-24-19-11-9-16(10-12-19)20-14-18(22)13-17(21(20)23)8-7-15-5-3-2-4-6-15/h2-14H,1H3.
What are the key properties of 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione?
2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 316.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-6-(2-phenylethenyl)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 91561910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).