1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

C27H28ClNO5 — CID 158558615

About 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one

1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 158558615) has the molecular formula C27H28ClNO5 and a molecular weight of 481.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• PubChem CID: 158558615
• Molecular Formula: C27H28ClNO5
• Molecular Weight: 481.98 g/mol
• Exact Mass: 481.17
• IUPAC Name: 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• SMILES: CC(C)COc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2c2c1OCCO2
• InChI: InChI=1S/C27H28ClNO5/c1-16(2)15-33-24-14-22-25(27-26(24)31-9-10-32-27)23(7-8-29-22)34-20-6-5-18(21(28)13-20)12-19(30)11-17-3-4-17/h5-8,13-14,16-17H,3-4,9-12,15H2,1-2H3
• InChIKey: ZMZGYJPFKUFXDA-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 66.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.98
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The IUPAC name of 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 158558615) is 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one.

What is the SMILES notation for 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The canonical SMILES for 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is CC(C)COc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2c2c1OCCO2.

What is the InChIKey of 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

The InChIKey is ZMZGYJPFKUFXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO5/c1-16(2)15-33-24-14-22-25(27-26(24)31-9-10-32-27)23(7-8-29-22)34-20-6-5-18(21(28)13-20)12-19(30)11-17-3-4-17/h5-8,13-14,16-17H,3-4,9-12,15H2,1-2H3.

What are the key properties of 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one?

1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 481.98 g/mol, XLogP of 6.40, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(2-methylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 158558615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).