1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

C18H15BrO5 — CID 71506089

IUPAC1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILESCOc1cc(OCCBr)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C18H15BrO5/c1-9-5-11-15(13(20)6-9)18(22)16-12(17(11)21)7-10(23-2)8-14(16)24-4-3-19/h5-8,20H,3-4H2,1-2H3
InChIKeyGRYLRTSABJQOPS-UHFFFAOYSA-N
MW391.22 g/mol
LogP3.26
Rot. Bonds4

About 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione

1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione (PubChem CID 71506089) has the molecular formula C18H15BrO5 and a molecular weight of 391.22 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
PubChem CID71506089
Molecular FormulaC18H15BrO5
Molecular Weight391.22 g/mol
Exact Mass390.01
IUPAC Name1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione
SMILESCOc1cc(OCCBr)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O
InChIInChI=1S/C18H15BrO5/c1-9-5-11-15(13(20)6-9)18(22)16-12(17(11)21)7-10(23-2)8-14(16)24-4-3-19/h5-8,20H,3-4H2,1-2H3
InChIKeyGRYLRTSABJQOPS-UHFFFAOYSA-N
XLogP3.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445
2-(8-hydroxy-6-methoxy-3-methyl-9,10-dioxoanthracen-1-yl)oxyethyl-methyl-dioctylazanium
CID 71506468
1,3,8-trimethoxy-6-methylanthracene-9,10-dione
CID 7330510
1,8-dihydroxy-3-(2-hydroxyethoxy)-6-methylanthracene-9,10-dione
CID 3592817
1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione
CID 12905421
8-hydroxy-1,3-dimethoxyanthracene-9,10-dione
CID 158328422
1,8-dihydroxy-3-methyl-6-prop-2-ynoxyanthracene-9,10-dione
CID 155525964
3-(2-bromoethyl)-1,6,8-trimethoxyanthracene-9,10-dione
CID 174622145
6-(dibromomethyl)-1-hydroxy-3,8-dimethoxyanthracene-9,10-dione
CID 14563117
3,8-dihydroxy-2,6-dimethoxy-1-methylanthracene-9,10-dione
CID 163064188
1,8-dihydroxy-3-(4-hydroxy-3-methylbut-2-enoxy)-6-methylanthracene-9,10-dione
CID 85266731
4,5-dihydroxy-7-methoxy-9,10-dioxoanthracene-2-carbaldehyde
CID 15559229

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The IUPAC name of 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione (CID 71506089) is 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione.
What is the SMILES notation for 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The canonical SMILES for 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione is COc1cc(OCCBr)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O.
What is the InChIKey of 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
The InChIKey is GRYLRTSABJQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO5/c1-9-5-11-15(13(20)6-9)18(22)16-12(17(11)21)7-10(23-2)8-14(16)24-4-3-19/h5-8,20H,3-4H2,1-2H3.
What are the key properties of 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione?
1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione has a molecular weight of 391.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-8-hydroxy-3-methoxy-6-methylanthracene-9,10-dione is sourced from PubChem (CID 71506089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).