2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione

C28H20O4 — CID 102377956

IUPAC2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione
SMILESCOc1cccc(OC)c1C1=C(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H20O4/c1-31-22-15-8-16-23(32-2)25(22)26-24(19-14-7-10-17-9-3-4-11-18(17)19)27(29)20-12-5-6-13-21(20)28(26)30/h3-16H,1-2H3
InChIKeyMMQMNOPFBCMTQK-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.85
Rot. Bonds4

About 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione

2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione (PubChem CID 102377956) has the molecular formula C28H20O4 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione
PubChem CID102377956
Molecular FormulaC28H20O4
Molecular Weight420.46 g/mol
Exact Mass420.14
IUPAC Name2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione
SMILESCOc1cccc(OC)c1C1=C(c2cccc3ccccc23)C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H20O4/c1-31-22-15-8-16-23(32-2)25(22)26-24(19-14-7-10-17-9-3-4-11-18(17)19)27(29)20-12-5-6-13-21(20)28(26)30/h3-16H,1-2H3
InChIKeyMMQMNOPFBCMTQK-UHFFFAOYSA-N
XLogP5.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione (CID 102377956) is 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione is COc1cccc(OC)c1C1=C(c2cccc3ccccc23)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione?
The InChIKey is MMQMNOPFBCMTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O4/c1-31-22-15-8-16-23(32-2)25(22)26-24(19-14-7-10-17-9-3-4-11-18(17)19)27(29)20-12-5-6-13-21(20)28(26)30/h3-16H,1-2H3.
What are the key properties of 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione?
2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione has a molecular weight of 420.46 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethoxyphenyl)-3-naphthalen-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 102377956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).