7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

C21H22O4 — CID 4620387

IUPAC7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C=C(C)C(=O)C2(C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-5-13-6-8-15-17(23)10-12(2)20(24)21(15,3)19(13)14-7-9-16(22)18(11-14)25-4/h5-7,9-11,15,19,22H,1,8H2,2-4H3
InChIKeyKDPLYECRBBOLSE-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.72
Rot. Bonds3

About 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione

7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 4620387) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID4620387
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C=C(C)C(=O)C2(C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C21H22O4/c1-5-13-6-8-15-17(23)10-12(2)20(24)21(15,3)19(13)14-7-9-16(22)18(11-14)25-4/h5-7,9-11,15,19,22H,1,8H2,2-4H3
InChIKeyKDPLYECRBBOLSE-UHFFFAOYSA-N
XLogP3.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione with MolForge

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Related Compounds

(4aR,8R,8aS)-8-(3-bromo-4-hydroxy-5-methoxyphenyl)-7-ethenyl-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637574
7-ethenyl-8-(4-hydroxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3306664
7-ethenyl-8-(4-hydroxy-2-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4624168
(4aR,8R,8aS)-7-ethenyl-8-(2-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637549
(4aR,8R,8aS)-7-ethenyl-8-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637652
(4aR,8R,8aS)-7-ethenyl-8-(3-fluoro-4-hydroxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637605
7-ethenyl-8-(1-hydroxynaphthalen-2-yl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 3428452
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4114065
(4aR,8R,8aS)-8-(5-bromo-2-hydroxyphenyl)-7-ethenyl-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 6637593
(3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
CID 6637436
7-ethenyl-8-(4-hydroxy-3,5-dimethylphenyl)-2,3,8a-trimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 4129839
2,3,4a,8a-tetrachloro-6-ethenyl-5-(3-hydroxy-4-methoxyphenyl)-5,8-dihydronaphthalene-1,4-dione
CID 4625475

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 4620387) is 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 7-ethenyl-8-(4-hydroxy-3-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)c(OC)c1.
What is the InChIKey of 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is KDPLYECRBBOLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-5-13-6-8-15-17(23)10-12(2)20(24)21(15,3)19(13)14-7-9-16(22)18(11-14)25-4/h5-7,9-11,15,19,22H,1,8H2,2-4H3.
What are the key properties of 7-ethenyl-8-(4-hydroxy-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
7-ethenyl-8-(4-hydroxy-3-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-3-methoxyphenyl)-2,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 4620387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).