1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione

C26H20O4 — CID 174818259

IUPAC1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione
SMILESCOc1ccc(C2C(=O)CC(=O)c3c2ccc2c3ccc3ccccc32)cc1OC
InChIInChI=1S/C26H20O4/c1-29-23-12-8-16(13-24(23)30-2)25-20-11-10-18-17-6-4-3-5-15(17)7-9-19(18)26(20)22(28)14-21(25)27/h3-13,25H,14H2,1-2H3
InChIKeyDGHVFCZQVOAQAT-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.30
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione

1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione (PubChem CID 174818259) has the molecular formula C26H20O4 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione
PubChem CID174818259
Molecular FormulaC26H20O4
Molecular Weight396.44 g/mol
Exact Mass396.14
IUPAC Name1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione
SMILESCOc1ccc(C2C(=O)CC(=O)c3c2ccc2c3ccc3ccccc32)cc1OC
InChIInChI=1S/C26H20O4/c1-29-23-12-8-16(13-24(23)30-2)25-20-11-10-18-17-6-4-3-5-15(17)7-9-19(18)26(20)22(28)14-21(25)27/h3-13,25H,14H2,1-2H3
InChIKeyDGHVFCZQVOAQAT-UHFFFAOYSA-N
XLogP5.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione (CID 174818259) is 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione is COc1ccc(C2C(=O)CC(=O)c3c2ccc2c3ccc3ccccc32)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione?
The InChIKey is DGHVFCZQVOAQAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O4/c1-29-23-12-8-16(13-24(23)30-2)25-20-11-10-18-17-6-4-3-5-15(17)7-9-19(18)26(20)22(28)14-21(25)27/h3-13,25H,14H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione?
1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-1H-chrysene-2,4-dione is sourced from PubChem (CID 174818259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).