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

C26H22ClN3O6 — CID 162088019

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

1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one (PubChem CID 162088019) has the molecular formula C26H22ClN3O6 and a molecular weight of 507.93 g/mol. Its IUPAC name is 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one.

Molecular Properties

• Compound Name: 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one
• PubChem CID: 162088019
• Molecular Formula: C26H22ClN3O6
• Molecular Weight: 507.93 g/mol
• Exact Mass: 507.12
• IUPAC Name: 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one
• SMILES: COc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)c(Cl)c2)ccn1
• InChI: InChI=1S/C26H22ClN3O6/c1-32-21-13-19-23(25-24(21)34-7-8-35-25)26(30-14-29-19)36-20-4-3-15(11-18(20)27)9-17(31)10-16-5-6-28-22(12-16)33-2/h3-6,11-14H,7-10H2,1-2H3
• InChIKey: ZDFOEPFKQSOZPB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 101.89 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.93
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one (CID 162088019) is 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one.

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

The canonical SMILES for 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one is COc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OC)c5c(c34)OCCO5)c(Cl)c2)ccn1.

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

The InChIKey is ZDFOEPFKQSOZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O6/c1-32-21-13-19-23(25-24(21)34-7-8-35-25)26(30-14-29-19)36-20-4-3-15(11-18(20)27)9-17(31)10-16-5-6-28-22(12-16)33-2/h3-6,11-14H,7-10H2,1-2H3.

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

1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one has a molecular weight of 507.93 g/mol, XLogP of 4.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-(2-methoxy-4-pyridinyl)propan-2-one is sourced from PubChem (CID 162088019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).