3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione

C21H16O4 — CID 102245119

IUPAC3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
SMILESCCc1ccc2c3c(c(OC)cc2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C21H16O4/c1-3-11-7-8-13-12(9-11)10-16(25-2)19-18(13)20(23)14-5-4-6-15(22)17(14)21(19)24/h4-10,22H,3H2,1-2H3
InChIKeyZIRAYOIGGVPCHR-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.89
Rot. Bonds2

About 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione

3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione (PubChem CID 102245119) has the molecular formula C21H16O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione.

Molecular Properties

Compound Name3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
PubChem CID102245119
Molecular FormulaC21H16O4
Molecular Weight332.36 g/mol
Exact Mass332.10
IUPAC Name3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione
SMILESCCc1ccc2c3c(c(OC)cc2c1)C(=O)c1c(O)cccc1C3=O
InChIInChI=1S/C21H16O4/c1-3-11-7-8-13-12(9-11)10-16(25-2)19-18(13)20(23)14-5-4-6-15(22)17(14)21(19)24/h4-10,22H,3H2,1-2H3
InChIKeyZIRAYOIGGVPCHR-UHFFFAOYSA-N
XLogP3.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

8-hydroxy-1,2,3-trimethoxybenzo[a]anthracene-7,12-dione
CID 11175958
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
3-ethyl-1,8-dihydroxybenzo[b]phenanthridine-7,12-dione
CID 156580931
methyl 5,7,12-trihydroxy-6,11-dioxotetracene-2-carboxylate
CID 155290613
8-hydroxy-3-(hydroxymethyl)-1,5-dimethoxyanthracene-9,10-dione
CID 95931046
1-hydroxy-7-methoxyanthracene-9,10-dione
CID 10515079
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
CID 11729754
8-ethyl-6,11-bis(hydroxymethoxy)tetracene-5,12-dione
CID 71388407
4,5-dihydroxy-N-[(4-methoxyphenyl)methyl]-9,10-dioxoanthracene-2-carboxamide
CID 168785712
1-hydroxy-8-methoxy-2-(naphthalen-2-ylmethyl)anthracene-9,10-dione
CID 11003757
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
1-(hydroxymethyl)-2,4-dimethoxyanthracene-9,10-dione
CID 86099558

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione?
The IUPAC name of 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione (CID 102245119) is 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione.
What is the SMILES notation for 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione?
The canonical SMILES for 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione is CCc1ccc2c3c(c(OC)cc2c1)C(=O)c1c(O)cccc1C3=O.
What is the InChIKey of 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione?
The InChIKey is ZIRAYOIGGVPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O4/c1-3-11-7-8-13-12(9-11)10-16(25-2)19-18(13)20(23)14-5-4-6-15(22)17(14)21(19)24/h4-10,22H,3H2,1-2H3.
What are the key properties of 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione?
3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione has a molecular weight of 332.36 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-hydroxy-6-methoxybenzo[a]anthracene-7,12-dione is sourced from PubChem (CID 102245119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).