2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione

C22H16O4 — CID 145041571

IUPAC2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione
SMILESO=C1C(OC2=CCCC=C2)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H16O4/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1,3-5,7-14H,2,6H2
InChIKeyMTFWGMYVMRKLPC-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.61
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione

2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione (PubChem CID 145041571) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione
PubChem CID145041571
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione
SMILESO=C1C(OC2=CCCC=C2)=C(Oc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C22H16O4/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1,3-5,7-14H,2,6H2
InChIKeyMTFWGMYVMRKLPC-UHFFFAOYSA-N
XLogP4.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione (CID 145041571) is 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione is O=C1C(OC2=CCCC=C2)=C(Oc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione?
The InChIKey is MTFWGMYVMRKLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c23-19-17-13-7-8-14-18(17)20(24)22(26-16-11-5-2-6-12-16)21(19)25-15-9-3-1-4-10-15/h1,3-5,7-14H,2,6H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione?
2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione has a molecular weight of 344.37 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione is sourced from PubChem (CID 145041571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).