2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate
C119H78N6O24 — CID 159316077
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate
SMILESCC(=O)Oc1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COC(=O)c1ccc(-c2coc3ccc4ccccc4c3c2=O)nc1.COC(=O)c1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COc1cnc(-c2coc3ccc4ccccc4c3c2=O)cc1OC.O=c1c(-c2cc3c(cn2)OCCO3)coc2ccc3ccccc3c12.O=c1c(-c2cc3c(cn2)OCO3)coc2ccc3ccccc3c12
InChIInChI=1S/C20H13NO4.C20H15NO4.3C20H13NO4.C19H11NO4/c22-20-14(15-9-17-18(10-21-15)24-8-7-23-17)11-25-16-6-5-12-3-1-2-4-13(12)19(16)20;1-23-17-9-15(21-10-18(17)24-2)14-11-25-16-8-7-12-5-3-4-6-13(12)19(16)20(14)22;1-24-20(23)13-6-8-16(21-10-13)15-11-25-17-9-7-12-4-2-3-5-14(12)18(17)19(15)22;1-24-20(23)13-8-9-21-16(10-13)15-11-25-17-7-6-12-4-2-3-5-14(12)18(17)19(15)22;1-12(22)25-14-8-9-21-17(10-14)16-11-24-18-7-6-13-4-2-3-5-15(13)19(18)20(16)23;21-19-13(14-7-16-17(8-20-14)24-10-23-16)9-22-15-6-5-11-3-1-2-4-12(11)18(15)19/h1-6,9-11H,7-8H2;3-11H,1-2H3;3*2-11H,1H3;1-9H,10H2
InChIKeyLDDMLLPORGWIHO-UHFFFAOYSA-N
MW1975.95 g/mol
LogP23.06
Rot. Bonds11
About 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate
2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate (PubChem CID 159316077) has the molecular formula C119H78N6O24 and a molecular weight of 1975.95 g/mol. Its IUPAC name is 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate.
Molecular Properties
| Compound Name | 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate |
|---|---|
| PubChem CID | 159316077 |
| Molecular Formula | C119H78N6O24 |
| Molecular Weight | 1975.95 g/mol |
| Exact Mass | 1974.51 |
| IUPAC Name | 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate |
| SMILES | CC(=O)Oc1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COC(=O)c1ccc(-c2coc3ccc4ccccc4c3c2=O)nc1.COC(=O)c1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COc1cnc(-c2coc3ccc4ccccc4c3c2=O)cc1OC.O=c1c(-c2cc3c(cn2)OCCO3)coc2ccc3ccccc3c12.O=c1c(-c2cc3c(cn2)OCO3)coc2ccc3ccccc3c12 |
| InChI | InChI=1S/C20H13NO4.C20H15NO4.3C20H13NO4.C19H11NO4/c22-20-14(15-9-17-18(10-21-15)24-8-7-23-17)11-25-16-6-5-12-3-1-2-4-13(12)19(16)20;1-23-17-9-15(21-10-18(17)24-2)14-11-25-16-8-7-12-5-3-4-6-13(12)19(16)20(14)22;1-24-20(23)13-6-8-16(21-10-13)15-11-25-17-9-7-12-4-2-3-5-14(12)18(17)19(15)22;1-24-20(23)13-8-9-21-16(10-13)15-11-25-17-7-6-12-4-2-3-5-14(12)18(17)19(15)22;1-12(22)25-14-8-9-21-17(10-14)16-11-24-18-7-6-13-4-2-3-5-15(13)19(18)20(16)23;21-19-13(14-7-16-17(8-20-14)24-10-23-16)9-22-15-6-5-11-3-1-2-4-12(11)18(15)19/h1-6,9-11H,7-8H2;3-11H,1-2H3;3*2-11H,1H3;1-9H,10H2 |
| InChIKey | LDDMLLPORGWIHO-UHFFFAOYSA-N |
| XLogP | 23.06 |
| TPSA | 392.88 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 149 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1975.95 |
| LogP ≤ 5 | 23.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 30 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate?
The IUPAC name of 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate (CID 159316077) is 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate.
What is the SMILES notation for 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate?
The canonical SMILES for 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate is CC(=O)Oc1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COC(=O)c1ccc(-c2coc3ccc4ccccc4c3c2=O)nc1.COC(=O)c1ccnc(-c2coc3ccc4ccccc4c3c2=O)c1.COc1cnc(-c2coc3ccc4ccccc4c3c2=O)cc1OC.O=c1c(-c2cc3c(cn2)OCCO3)coc2ccc3ccccc3c12.O=c1c(-c2cc3c(cn2)OCO3)coc2ccc3ccccc3c12.
What is the InChIKey of 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate?
The InChIKey is LDDMLLPORGWIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4.C20H15NO4.3C20H13NO4.C19H11NO4/c22-20-14(15-9-17-18(10-21-15)24-8-7-23-17)11-25-16-6-5-12-3-1-2-4-13(12)19(16)20;1-23-17-9-15(21-10-18(17)24-2)14-11-25-16-8-7-12-5-3-4-6-13(12)19(16)20(14)22;1-24-20(23)13-6-8-16(21-10-13)15-11-25-17-9-7-12-4-2-3-5-14(12)18(17)19(15)22;1-24-20(23)13-8-9-21-16(10-13)15-11-25-17-7-6-12-4-2-3-5-14(12)18(17)19(15)22;1-12(22)25-14-8-9-21-17(10-14)16-11-24-18-7-6-13-4-2-3-5-15(13)19(18)20(16)23;21-19-13(14-7-16-17(8-20-14)24-10-23-16)9-22-15-6-5-11-3-1-2-4-12(11)18(15)19/h1-6,9-11H,7-8H2;3-11H,1-2H3;3*2-11H,1H3;1-9H,10H2.
What are the key properties of 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate?
2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate has a molecular weight of 1975.95 g/mol, XLogP of 23.06, 11 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)benzo[f]chromen-1-one;2-(4,5-dimethoxy-2-pyridinyl)benzo[f]chromen-1-one;2-([1,3]dioxolo[4,5-c]pyridin-6-yl)benzo[f]chromen-1-one;methyl 2-(1-oxobenzo[f]chromen-2-yl)pyridine-4-carboxylate;methyl 6-(1-oxobenzo[f]chromen-2-yl)pyridine-3-carboxylate;[2-(1-oxobenzo[f]chromen-2-yl)-4-pyridinyl] acetate is sourced from PubChem (CID 159316077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159316077 — identifiers, structure, computed properties (public domain)
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