2,3-dimethoxypentacene-5,14-dione

C24H16O4 — CID 86096390

IUPAC2,3-dimethoxypentacene-5,14-dione
SMILESCOc1cc2c(cc1OC)C(=O)c1cc3cc4ccccc4cc3cc1C2=O
InChIInChI=1S/C24H16O4/c1-27-21-11-19-20(12-22(21)28-2)24(26)18-10-16-8-14-6-4-3-5-13(14)7-15(16)9-17(18)23(19)25/h3-12H,1-2H3
InChIKeyBLIJGTLMPLWAGU-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.79
Rot. Bonds2

About 2,3-dimethoxypentacene-5,14-dione

2,3-dimethoxypentacene-5,14-dione (PubChem CID 86096390) has the molecular formula C24H16O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2,3-dimethoxypentacene-5,14-dione.

Molecular Properties

Compound Name2,3-dimethoxypentacene-5,14-dione
PubChem CID86096390
Molecular FormulaC24H16O4
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name2,3-dimethoxypentacene-5,14-dione
SMILESCOc1cc2c(cc1OC)C(=O)c1cc3cc4ccccc4cc3cc1C2=O
InChIInChI=1S/C24H16O4/c1-27-21-11-19-20(12-22(21)28-2)24(26)18-10-16-8-14-6-4-3-5-13(14)7-15(16)9-17(18)23(19)25/h3-12H,1-2H3
InChIKeyBLIJGTLMPLWAGU-UHFFFAOYSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxypentacene-5,14-dione?
The IUPAC name of 2,3-dimethoxypentacene-5,14-dione (CID 86096390) is 2,3-dimethoxypentacene-5,14-dione.
What is the SMILES notation for 2,3-dimethoxypentacene-5,14-dione?
The canonical SMILES for 2,3-dimethoxypentacene-5,14-dione is COc1cc2c(cc1OC)C(=O)c1cc3cc4ccccc4cc3cc1C2=O.
What is the InChIKey of 2,3-dimethoxypentacene-5,14-dione?
The InChIKey is BLIJGTLMPLWAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O4/c1-27-21-11-19-20(12-22(21)28-2)24(26)18-10-16-8-14-6-4-3-5-13(14)7-15(16)9-17(18)23(19)25/h3-12H,1-2H3.
What are the key properties of 2,3-dimethoxypentacene-5,14-dione?
2,3-dimethoxypentacene-5,14-dione has a molecular weight of 368.39 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxypentacene-5,14-dione is sourced from PubChem (CID 86096390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).