5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid

C22H15IO15 — CID 145318521

IUPAC5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OI)o3)o2)o1
InChIInChI=1S/C22H15IO15/c23-38-22(30)16-6-5-15(37-16)21(29)34-10-9-33-20(28)14-4-3-13(36-14)19(27)32-8-7-31-18(26)12-2-1-11(35-12)17(24)25/h1-6H,7-10H2,(H,24,25)
InChIKeyAQQZTGMQAMUALO-UHFFFAOYSA-N
MW646.25 g/mol
LogP2.70
Rot. Bonds12

About 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid

5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid (PubChem CID 145318521) has the molecular formula C22H15IO15 and a molecular weight of 646.25 g/mol. Its IUPAC name is 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid
PubChem CID145318521
Molecular FormulaC22H15IO15
Molecular Weight646.25 g/mol
Exact Mass645.95
IUPAC Name5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OI)o3)o2)o1
InChIInChI=1S/C22H15IO15/c23-38-22(30)16-6-5-15(37-16)21(29)34-10-9-33-20(28)14-4-3-13(36-14)19(27)32-8-7-31-18(26)12-2-1-11(35-12)17(24)25/h1-6H,7-10H2,(H,24,25)
InChIKeyAQQZTGMQAMUALO-UHFFFAOYSA-N
XLogP2.70
TPSA208.22 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[2-[5-[2-(5-carboxyfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid;ethane
CID 145318532
dimethyl furan-2,5-dicarboxylate;furan-2,5-dicarboxylic acid
CID 141444077
5-methoxycarbonylfuran-2-carboxylic acid
CID 11435181
furan-2,5-dicarboxylic acid;indigane
CID 174700126
benzene-1,4-diamine;furan-2,5-dicarboxylic acid
CID 160946255
carbon dioxide;furan-2,5-dicarboxylic acid
CID 174931528
3-methoxypropyl 5-acetylfuran-2-carboxylate
CID 90295960
5-[3-(4-methoxyphenyl)propanoyl]furan-2-carboxylic acid
CID 106946853
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
6-(5-bromofuran-2-carbonyl)oxyhexyl 5-bromofuran-2-carboxylate
CID 4926795
benzene-1,3-diamine;furan-2,5-dicarboxylic acid
CID 175422690
5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
CID 170990527

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid (CID 145318521) is 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid is O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCOC(=O)c3ccc(C(=O)OI)o3)o2)o1.
What is the InChIKey of 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid?
The InChIKey is AQQZTGMQAMUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IO15/c23-38-22(30)16-6-5-15(37-16)21(29)34-10-9-33-20(28)14-4-3-13(36-14)19(27)32-8-7-31-18(26)12-2-1-11(35-12)17(24)25/h1-6H,7-10H2,(H,24,25).
What are the key properties of 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid?
5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid has a molecular weight of 646.25 g/mol, XLogP of 2.70, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-[2-(5-iodooxycarbonylfuran-2-carbonyl)oxyethoxycarbonyl]furan-2-carbonyl]oxyethoxycarbonyl]furan-2-carboxylic acid is sourced from PubChem (CID 145318521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).