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

C21H21IO4 — CID 4114065

IUPAC7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C(C)=CC(=O)C2(C)C1c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C21H21IO4/c1-5-12-6-7-14-19(24)11(2)8-17(23)21(14,3)18(12)13-9-15(22)20(25)16(10-13)26-4/h5-6,8-10,14,18,25H,1,7H2,2-4H3
InChIKeyRWSIWNYDDPPEJH-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.33
Rot. Bonds3

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

7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (PubChem CID 4114065) has the molecular formula C21H21IO4 and a molecular weight of 464.30 g/mol. Its IUPAC name is 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.

Molecular Properties

Compound Name7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
PubChem CID4114065
Molecular FormulaC21H21IO4
Molecular Weight464.30 g/mol
Exact Mass464.05
IUPAC Name7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione
SMILESC=CC1=CCC2C(=O)C(C)=CC(=O)C2(C)C1c1cc(I)c(O)c(OC)c1
InChIInChI=1S/C21H21IO4/c1-5-12-6-7-14-19(24)11(2)8-17(23)21(14,3)18(12)13-9-15(22)20(25)16(10-13)26-4/h5-6,8-10,14,18,25H,1,7H2,2-4H3
InChIKeyRWSIWNYDDPPEJH-UHFFFAOYSA-N
XLogP4.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The IUPAC name of 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione (CID 4114065) is 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione.
What is the SMILES notation for 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The canonical SMILES for 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is C=CC1=CCC2C(=O)C(C)=CC(=O)C2(C)C1c1cc(I)c(O)c(OC)c1.
What is the InChIKey of 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
The InChIKey is RWSIWNYDDPPEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21IO4/c1-5-12-6-7-14-19(24)11(2)8-17(23)21(14,3)18(12)13-9-15(22)20(25)16(10-13)26-4/h5-6,8-10,14,18,25H,1,7H2,2-4H3.
What are the key properties of 7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione?
7-ethenyl-8-(4-hydroxy-3-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione has a molecular weight of 464.30 g/mol, XLogP of 4.33, 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-iodo-5-methoxyphenyl)-3,8a-dimethyl-5,8-dihydro-4aH-naphthalene-1,4-dione is sourced from PubChem (CID 4114065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).