7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C21H22O4 — CID 4624168

About 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 4624168) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

• Compound Name: 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
• PubChem CID: 4624168
• Molecular Formula: C21H22O4
• Molecular Weight: 338.40 g/mol
• Exact Mass: 338.15
• IUPAC Name: 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
• SMILES: C=CC1=CCC2C(=O)C=C(C)C(=O)C2(C)C1c1ccc(O)cc1OC
• InChI: InChI=1S/C21H22O4/c1-5-13-6-9-16-17(23)10-12(2)20(24)21(16,3)19(13)15-8-7-14(22)11-18(15)25-4/h5-8,10-11,16,19,22H,1,9H2,2-4H3
• InChIKey: FINVNYOAWJHBBL-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.40
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?

The IUPAC name of 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 4624168) is 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

What is the SMILES notation for 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?

The canonical SMILES for 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CCC2C(=O)C=C(C)C(=O)C2(C)C1c1ccc(O)cc1OC.

What is the InChIKey of 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?

The InChIKey is FINVNYOAWJHBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-13-6-9-16-17(23)10-12(2)20(24)21(16,3)19(13)15-8-7-14(22)11-18(15)25-4/h5-8,10-11,16,19,22H,1,9H2,2-4H3.

What are the key properties of 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?

7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 338.40 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 4624168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).