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

C30H33ClN2O6 — CID 158558558

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

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (PubChem CID 158558558) has the molecular formula C30H33ClN2O6 and a molecular weight of 553.06 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• PubChem CID: 158558558
• Molecular Formula: C30H33ClN2O6
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)CC1CC1
• InChI: InChI=1S/C30H33ClN2O6/c31-24-18-23(5-4-21(24)17-22(34)16-20-2-3-20)39-26-6-7-32-25-19-27(29-30(28(25)26)38-15-14-37-29)36-11-1-8-33-9-12-35-13-10-33/h4-7,18-20H,1-3,8-17H2
• InChIKey: JBRFHVNQLTUYEQ-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 79.35 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one (CID 158558558) is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-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-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is O=C(Cc1ccc(Oc2ccnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)CC1CC1.

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

The InChIKey is JBRFHVNQLTUYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O6/c31-24-18-23(5-4-21(24)17-22(34)16-20-2-3-20)39-26-6-7-32-25-19-27(29-30(28(25)26)38-15-14-37-29)36-11-1-8-33-9-12-35-13-10-33/h4-7,18-20H,1-3,8-17H2.

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

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one has a molecular weight of 553.06 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylpropan-2-one is sourced from PubChem (CID 158558558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).