3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione

C19H14O3 — CID 71657973

IUPAC3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyRPHQALSHGDIMKF-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.28
Rot. Bonds3

About 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione

3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione (PubChem CID 71657973) has the molecular formula C19H14O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
PubChem CID71657973
Molecular FormulaC19H14O3
Molecular Weight290.32 g/mol
Exact Mass290.09
IUPAC Name3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3
InChIKeyRPHQALSHGDIMKF-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.28
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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione (CID 71657973) is 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione is COC1=C(c2ccccc2)C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is RPHQALSHGDIMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O3/c1-22-19-17(14-10-6-3-7-11-14)16(20)12-15(18(19)21)13-8-4-2-5-9-13/h2-12H,1H3.
What are the key properties of 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione?
3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 290.32 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2,5-diphenylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 71657973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).