6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one

C39H22N2O8 — CID 134468595

IUPAC6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one
SMILESO=c1c(-c2nccc3c2OCCO3)coc2ccc3ccc(-c4cc5occ(-c6nccc7c6OCO7)c(=O)c5c5ccccc45)cc3c12
InChIInChI=1S/C39H22N2O8/c42-36-27(35-39-30(10-12-41-35)48-19-49-39)18-47-31-16-24(22-3-1-2-4-23(22)32(31)36)21-6-5-20-7-8-28-33(25(20)15-21)37(43)26(17-46-28)34-38-29(9-11-40-34)44-13-14-45-38/h1-12,15-18H,13-14,19H2
InChIKeyNVUOZBCLTBSVRC-UHFFFAOYSA-N
MW646.61 g/mol
LogP7.50
Rot. Bonds3

About 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one

6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one (PubChem CID 134468595) has the molecular formula C39H22N2O8 and a molecular weight of 646.61 g/mol. Its IUPAC name is 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one.

Molecular Properties

Compound Name6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one
PubChem CID134468595
Molecular FormulaC39H22N2O8
Molecular Weight646.61 g/mol
Exact Mass646.14
IUPAC Name6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one
SMILESO=c1c(-c2nccc3c2OCCO3)coc2ccc3ccc(-c4cc5occ(-c6nccc7c6OCO7)c(=O)c5c5ccccc45)cc3c12
InChIInChI=1S/C39H22N2O8/c42-36-27(35-39-30(10-12-41-35)48-19-49-39)18-47-31-16-24(22-3-1-2-4-23(22)32(31)36)21-6-5-20-7-8-28-33(25(20)15-21)37(43)26(17-46-28)34-38-29(9-11-40-34)44-13-14-45-38/h1-12,15-18H,13-14,19H2
InChIKeyNVUOZBCLTBSVRC-UHFFFAOYSA-N
XLogP7.50
TPSA123.12 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.61
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one with MolForge

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Related Compounds

2-(4-chloro-2-pyridinyl)benzo[f]chromen-1-one;2-(5-chloro-2-pyridinyl)benzo[f]chromen-1-one;2-pyridin-2-yl-[1,3]benzodioxolo[6,5-f]chromen-1-one;8-pyridin-2-yl-[1,3]benzodioxolo[6,7-f]chromen-9-one;10-pyridin-2-yl-[1,3]benzodioxolo[7,6-f]chromen-11-one;2-pyridin-2-yl-9,10-dihydrochromeno[6,5-g][1,4]benzodioxin-1-one;11-pyridin-2-yl-2,3-dihydrochromeno[6,5-h][1,4]benzodioxin-12-one
CID 159244772
6,8,14-trioxapentacyclo[11.8.0.02,10.05,9.015,20]henicosa-1(13),2(10),3,5(9),11,15,17,19-octaen-21-one
CID 135193746
1-naphthalen-2-ylbenzo[e][1]benzofuran
CID 151742826
8-methoxy-2-[3-(trifluoromethyl)-2-pyridinyl]benzo[f]chromen-1-one
CID 145204862
[1,3]dioxolo[4,5-i][3]benzazepin-9-one;hydrochloride
CID 172754515
3-furo[3,2-c]pyridin-4-ylchromen-4-one
CID 39826562
2-benzo[e][1]benzofuran-1-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 1281578
7-(2,3-dimethoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
CID 14630603
2,3-dihydro-[1,4]benzodioxino[8,7-b]xanthen-13-one
CID 135167543
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluorochromen-4-one
CID 728458
4-(9-naphthalen-2-ylchrysen-3-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9,11,13(21),14,16,18-decaene
CID 90267057
6-(1-benzofuran-3-yl)-[1,3]dioxolo[4,5-g]quinoline
CID 141339139

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one?
The IUPAC name of 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one (CID 134468595) is 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one.
What is the SMILES notation for 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one?
The canonical SMILES for 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one is O=c1c(-c2nccc3c2OCCO3)coc2ccc3ccc(-c4cc5occ(-c6nccc7c6OCO7)c(=O)c5c5ccccc45)cc3c12.
What is the InChIKey of 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one?
The InChIKey is NVUOZBCLTBSVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22N2O8/c42-36-27(35-39-30(10-12-41-35)48-19-49-39)18-47-31-16-24(22-3-1-2-4-23(22)32(31)36)21-6-5-20-7-8-28-33(25(20)15-21)37(43)26(17-46-28)34-38-29(9-11-40-34)44-13-14-45-38/h1-12,15-18H,13-14,19H2.
What are the key properties of 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one?
6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one has a molecular weight of 646.61 g/mol, XLogP of 7.50, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-5-yl)-1-oxobenzo[f]chromen-9-yl]-2-([1,3]dioxolo[4,5-c]pyridin-4-yl)benzo[f]chromen-1-one is sourced from PubChem (CID 134468595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).