1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one

C28H26ClN3O6 — CID 147892539

About 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one

1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one (PubChem CID 147892539) has the molecular formula C28H26ClN3O6 and a molecular weight of 535.98 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one
• PubChem CID: 147892539
• Molecular Formula: C28H26ClN3O6
• Molecular Weight: 535.98 g/mol
• Exact Mass: 535.15
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one
• SMILES: COCCOc1cc2ncnc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C)c4)cn3)c2c2c1OCCO2
• InChI: InChI=1S/C28H26ClN3O6/c1-17-11-18(3-5-21(17)29)12-20(33)13-19-4-6-24(30-15-19)38-28-25-22(31-16-32-28)14-23(35-8-7-34-2)26-27(25)37-10-9-36-26/h3-6,11,14-16H,7-10,12-13H2,1-2H3
• InChIKey: ICOMEWNTXKKKOY-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 101.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one (CID 147892539) is 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one.

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one is COCCOc1cc2ncnc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C)c4)cn3)c2c2c1OCCO2.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one?

The InChIKey is ICOMEWNTXKKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O6/c1-17-11-18(3-5-21(17)29)12-20(33)13-19-4-6-24(30-15-19)38-28-25-22(31-16-32-28)14-23(35-8-7-34-2)26-27(25)37-10-9-36-26/h3-6,11,14-16H,7-10,12-13H2,1-2H3.

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one?

1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one has a molecular weight of 535.98 g/mol, XLogP of 4.93, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[6-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-3-pyridinyl]propan-2-one is sourced from PubChem (CID 147892539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).