6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate

C20H24I2O6 — CID 164525124

IUPAC6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
SMILESCOc1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1
InChIInChI=1S/C20H24I2O6/c1-20(22,13-21)19(24)27-10-6-4-3-5-9-26-16-12-18(23)28-17-11-14(25-2)7-8-15(16)17/h7-8,11-12H,3-6,9-10,13H2,1-2H3
InChIKeyBVQWSCSTVXHSSL-UHFFFAOYSA-N
MW614.21 g/mol
LogP4.91
Rot. Bonds11

About 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate

6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate (PubChem CID 164525124) has the molecular formula C20H24I2O6 and a molecular weight of 614.21 g/mol. Its IUPAC name is 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate.

Molecular Properties

Compound Name6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
PubChem CID164525124
Molecular FormulaC20H24I2O6
Molecular Weight614.21 g/mol
Exact Mass613.97
IUPAC Name6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate
SMILESCOc1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1
InChIInChI=1S/C20H24I2O6/c1-20(22,13-21)19(24)27-10-6-4-3-5-9-26-16-12-18(23)28-17-11-14(25-2)7-8-15(16)17/h7-8,11-12H,3-6,9-10,13H2,1-2H3
InChIKeyBVQWSCSTVXHSSL-UHFFFAOYSA-N
XLogP4.91
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.21
LogP ≤ 54.91
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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Related Compounds

6-[7-(diethylamino)-2-oxochromen-4-yl]oxyhexyl 2,3-diiodo-2-methylpropanoate
CID 167118165
4-[3-(dimethylamino)propoxy]-7-methoxychromen-2-one;hydrochloride
CID 87594139
4-[2-[2-[2-(7-methoxy-2-oxochromen-4-yl)oxyethoxy]ethoxy]ethoxy]pyridine-2,6-dicarboxylic acid
CID 102227777
6-(7-fluoro-2-oxochromen-4-yl)oxyhexyl 2-methylprop-2-enoate
CID 164525280
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
2-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]oxyethyl 2-ethyl-2-methylpentanoate
CID 118362293
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
13-(2-oxochromen-4-yl)oxytridecyl 2-methylbutanoate
CID 171454429
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
7-methoxy-5-(3-methylbutoxy)chromen-2-one
CID 15411432

Frequently Asked Questions

What is the IUPAC name of 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate?
The IUPAC name of 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate (CID 164525124) is 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate.
What is the SMILES notation for 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate?
The canonical SMILES for 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate is COc1ccc2c(OCCCCCCOC(=O)C(C)(I)CI)cc(=O)oc2c1.
What is the InChIKey of 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate?
The InChIKey is BVQWSCSTVXHSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24I2O6/c1-20(22,13-21)19(24)27-10-6-4-3-5-9-26-16-12-18(23)28-17-11-14(25-2)7-8-15(16)17/h7-8,11-12H,3-6,9-10,13H2,1-2H3.
What are the key properties of 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate?
6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate has a molecular weight of 614.21 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-methoxy-2-oxochromen-4-yl)oxyhexyl 2,3-diiodo-2-methylpropanoate is sourced from PubChem (CID 164525124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).