4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione

C32H22O10 — CID 53241264

IUPAC4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(O)cc(OCCCCOc3cc(O)c(O)c4c3C(=O)c3ccccc3C4=O)c21
InChIInChI=1S/C32H22O10/c33-19-13-21(23-25(31(19)39)29(37)17-9-3-1-7-15(17)27(23)35)41-11-5-6-12-42-22-14-20(34)32(40)26-24(22)28(36)16-8-2-4-10-18(16)30(26)38/h1-4,7-10,13-14,33-34,39-40H,5-6,11-12H2
InChIKeyPCPGJBMJDUIWEB-UHFFFAOYSA-N
MW566.52 g/mol
LogP4.30
Rot. Bonds7

About 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione

4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione (PubChem CID 53241264) has the molecular formula C32H22O10 and a molecular weight of 566.52 g/mol. Its IUPAC name is 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
PubChem CID53241264
Molecular FormulaC32H22O10
Molecular Weight566.52 g/mol
Exact Mass566.12
IUPAC Name4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c(O)c(O)cc(OCCCCOc3cc(O)c(O)c4c3C(=O)c3ccccc3C4=O)c21
InChIInChI=1S/C32H22O10/c33-19-13-21(23-25(31(19)39)29(37)17-9-3-1-7-15(17)27(23)35)41-11-5-6-12-42-22-14-20(34)32(40)26-24(22)28(36)16-8-2-4-10-18(16)30(26)38/h1-4,7-10,13-14,33-34,39-40H,5-6,11-12H2
InChIKeyPCPGJBMJDUIWEB-UHFFFAOYSA-N
XLogP4.30
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.52
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione with MolForge

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Related Compounds

4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
1-(4-chlorobutoxy)-4-hydroxyanthracene-9,10-dione
CID 54131296
1-hydroxy-4-propoxy-2-propylanthracene-9,10-dione
CID 102574994
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
2-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxyhexanoic acid
CID 53241461
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
1,2-dihydroxyanthracene-9,10-dione;1,2,4-trihydroxyanthracene-9,10-dione
CID 87387452
1,2,3-trihydroxyanthracene-9,10-dione
CID 11768
1-amino-4-hydroxy-2-[2-(2-methylphenoxy)ethoxy]anthracene-9,10-dione
CID 21423399
6-(2-bromoethoxy)-5-hydroxybenzo[a]azulene-8,10-dione
CID 135401072
5,6-dihydroxybenzo[a]phenalen-7-one
CID 90474033
1-(2-hydroxyethoxy)anthracene-9,10-dione
CID 67340699

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione?
The IUPAC name of 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione (CID 53241264) is 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione.
What is the SMILES notation for 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione?
The canonical SMILES for 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c(O)c(O)cc(OCCCCOc3cc(O)c(O)c4c3C(=O)c3ccccc3C4=O)c21.
What is the InChIKey of 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione?
The InChIKey is PCPGJBMJDUIWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22O10/c33-19-13-21(23-25(31(19)39)29(37)17-9-3-1-7-15(17)27(23)35)41-11-5-6-12-42-22-14-20(34)32(40)26-24(22)28(36)16-8-2-4-10-18(16)30(26)38/h1-4,7-10,13-14,33-34,39-40H,5-6,11-12H2.
What are the key properties of 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione?
4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione has a molecular weight of 566.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dihydroxy-9,10-dioxoanthracen-1-yl)oxybutoxy]-1,2-dihydroxyanthracene-9,10-dione is sourced from PubChem (CID 53241264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).