3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one

C16H10IO5P — CID 143768293

IUPAC3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)coc2cc(OPI)ccc12
InChIInChI=1S/C16H10IO5P/c17-23-22-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,23H,8H2
InChIKeyYPERPSMQERJKBY-UHFFFAOYSA-N
MW440.13 g/mol
LogP4.51
Rot. Bonds3

About 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one

3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one (PubChem CID 143768293) has the molecular formula C16H10IO5P and a molecular weight of 440.13 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one
PubChem CID143768293
Molecular FormulaC16H10IO5P
Molecular Weight440.13 g/mol
Exact Mass439.93
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one
SMILESO=c1c(-c2ccc3c(c2)OCO3)coc2cc(OPI)ccc12
InChIInChI=1S/C16H10IO5P/c17-23-22-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,23H,8H2
InChIKeyYPERPSMQERJKBY-UHFFFAOYSA-N
XLogP4.51
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.13
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-7-iodophosphanyloxychromen-4-one
CID 143768290
7-iodophosphanyloxy-3-(4-methoxy-3,5-dimethylphenyl)chromen-4-one
CID 143768270
ethane;7-iodophosphanyloxy-3-methylchromen-4-one
CID 143768327
3-(1,3-benzodioxol-5-yl)-7-methoxy-6-propan-2-ylchromen-4-one
CID 4224623
7-methoxy-3-(4-methoxyphenyl)chromen-4-one
CID 46702269
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 98760082
[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
CID 124710945
10-(1,3-benzodioxol-5-yl)-1,2,3,4-tetrahydro-[1]benzofuro[6,5-c]isochromen-5-one
CID 988683
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl]oxyacetic acid;ethanamine
CID 131664670
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
CID 728458
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] furan-2-carboxylate
CID 1305812
3-(4-methoxyphenyl)-7-(oxiran-2-ylmethoxy)chromen-4-one
CID 86618198

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one (CID 143768293) is 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one is O=c1c(-c2ccc3c(c2)OCO3)coc2cc(OPI)ccc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one?
The InChIKey is YPERPSMQERJKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10IO5P/c17-23-22-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,23H,8H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one?
3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one has a molecular weight of 440.13 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-iodophosphanyloxychromen-4-one is sourced from PubChem (CID 143768293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).