2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione

C20H20O4 — CID 67057818

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
SMILESCOc1ccc(CC2=C(C)C(=O)C3C=CC=CC3C2=O)cc1OC
InChIInChI=1S/C20H20O4/c1-12-16(10-13-8-9-17(23-2)18(11-13)24-3)20(22)15-7-5-4-6-14(15)19(12)21/h4-9,11,14-15H,10H2,1-3H3
InChIKeyYFTIMGZLYVHBFQ-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.07
Rot. Bonds4

About 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione

2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione (PubChem CID 67057818) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
PubChem CID67057818
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione
SMILESCOc1ccc(CC2=C(C)C(=O)C3C=CC=CC3C2=O)cc1OC
InChIInChI=1S/C20H20O4/c1-12-16(10-13-8-9-17(23-2)18(11-13)24-3)20(22)15-7-5-4-6-14(15)19(12)21/h4-9,11,14-15H,10H2,1-3H3
InChIKeyYFTIMGZLYVHBFQ-UHFFFAOYSA-N
XLogP3.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione (CID 67057818) is 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione is COc1ccc(CC2=C(C)C(=O)C3C=CC=CC3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
The InChIKey is YFTIMGZLYVHBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-12-16(10-13-8-9-17(23-2)18(11-13)24-3)20(22)15-7-5-4-6-14(15)19(12)21/h4-9,11,14-15H,10H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione?
2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione has a molecular weight of 324.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-3-methyl-4a,8a-dihydronaphthalene-1,4-dione is sourced from PubChem (CID 67057818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).