tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate

C22H18K4O8 — CID 169019328

IUPACtetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
SMILESO=C([O-])CCCOc1ccc2c([O-])c3cc(OCCCC(=O)[O-])ccc3c([O-])c2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C22H22O8.4K/c23-19(24)3-1-9-29-13-5-7-15-17(11-13)21(27)16-8-6-14(12-18(16)22(15)28)30-10-2-4-20(25)26;;;;/h5-8,11-12,27-28H,1-4,9-10H2,(H,23,24)(H,25,26);;;;/q;4*+1/p-4
InChIKeyINFWSSVPOMJPMX-UHFFFAOYSA-J
MW566.77 g/mol
LogP-12.03
Rot. Bonds10

About tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate

tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate (PubChem CID 169019328) has the molecular formula C22H18K4O8 and a molecular weight of 566.77 g/mol. Its IUPAC name is tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate.

Molecular Properties

Compound Nametetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
PubChem CID169019328
Molecular FormulaC22H18K4O8
Molecular Weight566.77 g/mol
Exact Mass565.95
IUPAC Nametetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate
SMILESO=C([O-])CCCOc1ccc2c([O-])c3cc(OCCCC(=O)[O-])ccc3c([O-])c2c1.[K+].[K+].[K+].[K+]
InChIInChI=1S/C22H22O8.4K/c23-19(24)3-1-9-29-13-5-7-15-17(11-13)21(27)16-8-6-14(12-18(16)22(15)28)30-10-2-4-20(25)26;;;;/h5-8,11-12,27-28H,1-4,9-10H2,(H,23,24)(H,25,26);;;;/q;4*+1/p-4
InChIKeyINFWSSVPOMJPMX-UHFFFAOYSA-J
XLogP-12.03
TPSA144.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.77
LogP ≤ 5-12.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

potassium 4-(4-methylphenoxy)butanoate
CID 19205465
4-(4-ethoxyphenoxy)butanoate
CID 2392386
potassium 4-pyridin-4-yloxybutanoate
CID 23703747
5-(4-chlorophenoxy)pentanoate
CID 7037411
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
4-(4-nonylphenoxy)butanoate
CID 22965467
6-butoxy-1-butyl-3-carboxyisoquinolin-4-olate
CID 54687383
4-[[18-(3-carboxypropoxy)-13,26-dioxo-5-heptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),2,4,6,8,10(28),11,14,16(21),17,19,22,24-tridecaenyl]oxy]butanoic acid
CID 100913585
tetrapotassium;4-[4-[10,15,20-tris[4-(3-carboxylatopropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 136832974
4-(4-formyl-3,5-dimethoxyphenoxy)butanoate
CID 7006644
3-(4-nitrophenoxy)propanoate
CID 6993075
sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689561

Frequently Asked Questions

What is the IUPAC name of tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate?
The IUPAC name of tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate (CID 169019328) is tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate.
What is the SMILES notation for tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate?
The canonical SMILES for tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate is O=C([O-])CCCOc1ccc2c([O-])c3cc(OCCCC(=O)[O-])ccc3c([O-])c2c1.[K+].[K+].[K+].[K+].
What is the InChIKey of tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate?
The InChIKey is INFWSSVPOMJPMX-UHFFFAOYSA-J. The full InChI is InChI=1S/C22H22O8.4K/c23-19(24)3-1-9-29-13-5-7-15-17(11-13)21(27)16-8-6-14(12-18(16)22(15)28)30-10-2-4-20(25)26;;;;/h5-8,11-12,27-28H,1-4,9-10H2,(H,23,24)(H,25,26);;;;/q;4*+1/p-4.
What are the key properties of tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate?
tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate has a molecular weight of 566.77 g/mol, XLogP of -12.03, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrapotassium;4-[6-(3-carboxylatopropoxy)-9,10-dioxidoanthracen-2-yl]oxybutanoate is sourced from PubChem (CID 169019328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).