2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione

C29H37BrO4 — CID 71032617

IUPAC2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
SMILESCCC(Br)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C29H37BrO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3
InChIKeyOTEXVRHKFCTDNJ-UHFFFAOYSA-N
MW529.52 g/mol
LogP8.01
Rot. Bonds14

About 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione

2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione (PubChem CID 71032617) has the molecular formula C29H37BrO4 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
PubChem CID71032617
Molecular FormulaC29H37BrO4
Molecular Weight529.52 g/mol
Exact Mass528.19
IUPAC Name2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione
SMILESCCC(Br)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O
InChIInChI=1S/C29H37BrO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3
InChIKeyOTEXVRHKFCTDNJ-UHFFFAOYSA-N
XLogP8.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 88940979
CID 88940979
2-dodecoxy-6-hydroxyanthracene-9,10-dione
CID 71351025
2-butoxy-7-hexoxyfluoren-9-one
CID 6425371
(2E)-5-dodecoxy-2-(hydroxymethylidene)indene-1,3-dione
CID 59879740
2-octadecoxytetracene-5,12-dione
CID 19812763
2-(12-docosoxydodecoxy)fluoren-9-one
CID 66718989
2,7-bis[5-(dipropylamino)pentoxy]fluoren-9-one
CID 154339493
2-[9,10-dioxo-6-(2-sulfoethoxy)anthracen-2-yl]oxyethanesulfonic acid
CID 142419389
trimethyl-[3-[9-oxo-6-[3-(trimethylazaniumyl)propoxy]fluoren-2-yl]oxypropyl]azanium
CID 57439338
4-[7-[4-[diethyl(methyl)azaniumyl]butoxy]-9-oxofluoren-2-yl]oxybutyl-diethyl-methylazanium iodide
CID 16681825
3,6-bis(3-aminopropoxy)fluoren-9-one
CID 57439340
2-hydroxyanthracene-9,10-dione
CID 11796

Frequently Asked Questions

What is the IUPAC name of 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione?
The IUPAC name of 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione (CID 71032617) is 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione?
The canonical SMILES for 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione is CCC(Br)(CC)CCCCCCCCCCOc1ccc2c(c1)C(=O)c1ccc(O)cc1C2=O.
What is the InChIKey of 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione?
The InChIKey is OTEXVRHKFCTDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrO4/c1-3-29(30,4-2)17-11-9-7-5-6-8-10-12-18-34-22-14-16-24-26(20-22)28(33)23-15-13-21(31)19-25(23)27(24)32/h13-16,19-20,31H,3-12,17-18H2,1-2H3.
What are the key properties of 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione?
2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione has a molecular weight of 529.52 g/mol, XLogP of 8.01, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-bromo-11-ethyltridecoxy)-6-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 71032617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).