6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate

C23H31I2NO5 — CID 167118165

IUPAC6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
SMILESCCN(CC)c1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1
InChIInChI=1S/C23H31I2NO5/c1-4-26(5-2)17-10-11-18-19(15-21(27)31-20(18)14-17)29-12-8-6-7-9-13-30-22(28)23(3,25)16-24/h10-11,14-15H,4-9,12-13,16H2,1-3H3
InChIKeyJQHZFGHVVPHFEP-UHFFFAOYSA-N
MW655.31 g/mol
LogP5.75
Rot. Bonds13

About 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate

6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate (PubChem CID 167118165) has the molecular formula C23H31I2NO5 and a molecular weight of 655.31 g/mol. Its IUPAC name is 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate.

Molecular Properties

Compound Name6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
PubChem CID167118165
Molecular FormulaC23H31I2NO5
Molecular Weight655.31 g/mol
Exact Mass655.03
IUPAC Name6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
SMILESCCN(CC)c1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1
InChIInChI=1S/C23H31I2NO5/c1-4-26(5-2)17-10-11-18-19(15-21(27)31-20(18)14-17)29-12-8-6-7-9-13-30-22(28)23(3,25)16-24/h10-11,14-15H,4-9,12-13,16H2,1-3H3
InChIKeyJQHZFGHVVPHFEP-UHFFFAOYSA-N
XLogP5.75
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.31
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate?
The IUPAC name of 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate (CID 167118165) is 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate.
What is the SMILES notation for 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate?
The canonical SMILES for 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate is CCN(CC)c1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1.
What is the InChIKey of 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate?
The InChIKey is JQHZFGHVVPHFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31I2NO5/c1-4-26(5-2)17-10-11-18-19(15-21(27)31-20(18)14-17)29-12-8-6-7-9-13-30-22(28)23(3,25)16-24/h10-11,14-15H,4-9,12-13,16H2,1-3H3.
What are the key properties of 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate?
6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate has a molecular weight of 655.31 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate is sourced from PubChem (CID 167118165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).