2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

C34H36O10 — CID 70694944

IUPAC2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCOCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1
InChIInChI=1S/C34H36O10/c1-20(2)17-22-7-9-23(10-8-22)21(3)33(39)43-15-13-41-11-12-42-14-16-44-34(40)24-18-26-30(28(36)19-24)32(38)29-25(31(26)37)5-4-6-27(29)35/h4-10,18-21,35-36H,11-17H2,1-3H3
InChIKeyJCZKDKSPKPKWOI-UHFFFAOYSA-N
MW604.65 g/mol
LogP4.61
Rot. Bonds14

About 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate

2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (PubChem CID 70694944) has the molecular formula C34H36O10 and a molecular weight of 604.65 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
PubChem CID70694944
Molecular FormulaC34H36O10
Molecular Weight604.65 g/mol
Exact Mass604.23
IUPAC Name2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate
SMILESCC(C)Cc1ccc(C(C)C(=O)OCCOCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1
InChIInChI=1S/C34H36O10/c1-20(2)17-22-7-9-23(10-8-22)21(3)33(39)43-15-13-41-11-12-42-14-16-44-34(40)24-18-26-30(28(36)19-24)32(38)29-25(31(26)37)5-4-6-27(29)35/h4-10,18-21,35-36H,11-17H2,1-3H3
InChIKeyJCZKDKSPKPKWOI-UHFFFAOYSA-N
XLogP4.61
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.65
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate (CID 70694944) is 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is CC(C)Cc1ccc(C(C)C(=O)OCCOCCOCCOC(=O)c2cc(O)c3c(c2)C(=O)c2cccc(O)c2C3=O)cc1.
What is the InChIKey of 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is JCZKDKSPKPKWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36O10/c1-20(2)17-22-7-9-23(10-8-22)21(3)33(39)43-15-13-41-11-12-42-14-16-44-34(40)24-18-26-30(28(36)19-24)32(38)29-25(31(26)37)5-4-6-27(29)35/h4-10,18-21,35-36H,11-17H2,1-3H3.
What are the key properties of 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate?
2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 604.65 g/mol, XLogP of 4.61, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]ethoxy]ethoxy]ethyl 4,5-dihydroxy-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 70694944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).