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

C27H23ClN2O5 — CID 159381456

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

1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one (PubChem CID 159381456) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one
• PubChem CID: 159381456
• Molecular Formula: C27H23ClN2O5
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.13
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one
• SMILES: COc1cc2ncnc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C)c4)cc3)c2c2c1OCCO2
• InChI: InChI=1S/C27H23ClN2O5/c1-16-11-18(5-8-21(16)28)13-19(31)12-17-3-6-20(7-4-17)35-27-24-22(29-15-30-27)14-23(32-2)25-26(24)34-10-9-33-25/h3-8,11,14-15H,9-10,12-13H2,1-2H3
• InChIKey: LKYQQLFEXXUCLN-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one (CID 159381456) is 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one.

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

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one is COc1cc2ncnc(Oc3ccc(CC(=O)Cc4ccc(Cl)c(C)c4)cc3)c2c2c1OCCO2.

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

The InChIKey is LKYQQLFEXXUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-16-11-18(5-8-21(16)28)13-19(31)12-17-3-6-20(7-4-17)35-27-24-22(29-15-30-27)14-23(32-2)25-26(24)34-10-9-33-25/h3-8,11,14-15H,9-10,12-13H2,1-2H3.

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

1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one has a molecular weight of 490.94 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]propan-2-one is sourced from PubChem (CID 159381456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).