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

C28H27ClN4O5 — CID 155384694

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

1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea (PubChem CID 155384694) has the molecular formula C28H27ClN4O5 and a molecular weight of 535.00 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea
• PubChem CID: 155384694
• Molecular Formula: C28H27ClN4O5
• Molecular Weight: 535.00 g/mol
• Exact Mass: 534.17
• IUPAC Name: 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea
• SMILES: O=C(Nc1ccc(Oc2ccnc3cc(OCCCn4cccc4)c4c(c23)OCCO4)cc1Cl)NC1CC1
• InChI: InChI=1S/C28H27ClN4O5/c29-20-16-19(6-7-21(20)32-28(34)31-18-4-5-18)38-23-8-9-30-22-17-24(26-27(25(22)23)37-15-14-36-26)35-13-3-12-33-10-1-2-11-33/h1-2,6-11,16-18H,3-5,12-15H2,(H2,31,32,34)
• InChIKey: XCKWBNSCTWOTIC-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.00
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea?

The IUPAC name of 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea (CID 155384694) is 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea.

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

The canonical SMILES for 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea is O=C(Nc1ccc(Oc2ccnc3cc(OCCCn4cccc4)c4c(c23)OCCO4)cc1Cl)NC1CC1.

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

The InChIKey is XCKWBNSCTWOTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN4O5/c29-20-16-19(6-7-21(20)32-28(34)31-18-4-5-18)38-23-8-9-30-22-17-24(26-27(25(22)23)37-15-14-36-26)35-13-3-12-33-10-1-2-11-33/h1-2,6-11,16-18H,3-5,12-15H2,(H2,31,32,34).

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

1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea has a molecular weight of 535.00 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-pyrrol-1-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-cyclopropylurea is sourced from PubChem (CID 155384694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).