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

C51H50Cl2N2O12 — CID 158498125

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

1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 158498125) has the molecular formula C51H50Cl2N2O12 and a molecular weight of 953.87 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-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-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• PubChem CID: 158498125
• Molecular Formula: C51H50Cl2N2O12
• Molecular Weight: 953.87 g/mol
• Exact Mass: 952.27
• IUPAC Name: 1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• SMILES: COCCOc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2c2c1OCCO2.O=C(Cc1ccc(Oc2ccnc3cc(OCCO)c4c(c23)OCCO4)cc1Cl)CC1CC1
• InChI: InChI=1S/C26H26ClNO6.C25H24ClNO6/c1-30-8-9-31-23-15-21-24(26-25(23)32-10-11-33-26)22(6-7-28-21)34-19-5-4-17(20(27)14-19)13-18(29)12-16-2-3-16;26-19-13-18(4-3-16(19)12-17(29)11-15-1-2-15)33-21-5-6-27-20-14-22(30-8-7-28)24-25(23(20)21)32-10-9-31-24/h4-7,14-16H,2-3,8-13H2,1H3;3-6,13-15,28H,1-2,7-12H2
• InChIKey: HJNWOFZOQBLYEO-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 163.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.87
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-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-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 158498125) is 1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-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-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-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-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is COCCOc1cc2nccc(Oc3ccc(CC(=O)CC4CC4)c(Cl)c3)c2c2c1OCCO2.O=C(Cc1ccc(Oc2ccnc3cc(OCCO)c4c(c23)OCCO4)cc1Cl)CC1CC1.

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

The InChIKey is HJNWOFZOQBLYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6.C25H24ClNO6/c1-30-8-9-31-23-15-21-24(26-25(23)32-10-11-33-26)22(6-7-28-21)34-19-5-4-17(20(27)14-19)13-18(29)12-16-2-3-16;26-19-13-18(4-3-16(19)12-17(29)11-15-1-2-15)33-21-5-6-27-20-14-22(30-8-7-28)24-25(23(20)21)32-10-9-31-24/h4-7,14-16H,2-3,8-13H2,1H3;3-6,13-15,28H,1-2,7-12H2.

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

1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 953.87 g/mol, XLogP of 10.12, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(2-hydroxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one;1-[2-chloro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 158498125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).