1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea

C32H34F2N4O5 — CID 10348434

About 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea (PubChem CID 10348434) has the molecular formula C32H34F2N4O5 and a molecular weight of 592.64 g/mol. Its IUPAC name is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea
• PubChem CID: 10348434
• Molecular Formula: C32H34F2N4O5
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.25
• IUPAC Name: 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NC(C)c4ccc(F)c(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C32H34F2N4O5/c1-21(22-4-9-26(33)27(34)18-22)36-32(39)37-23-5-7-24(8-6-23)43-29-10-11-35-28-20-31(30(40-2)19-25(28)29)42-15-3-12-38-13-16-41-17-14-38/h4-11,18-21H,3,12-17H2,1-2H3,(H2,36,37,39)
• InChIKey: VYUPJPKZPDVBKB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	6.30
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-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea?

The IUPAC name of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea (CID 10348434) is 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea?

The canonical SMILES for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea is COc1cc2c(Oc3ccc(NC(=O)NC(C)c4ccc(F)c(F)c4)cc3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea?

The InChIKey is VYUPJPKZPDVBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34F2N4O5/c1-21(22-4-9-26(33)27(34)18-22)36-32(39)37-23-5-7-24(8-6-23)43-29-10-11-35-28-20-31(30(40-2)19-25(28)29)42-15-3-12-38-13-16-41-17-14-38/h4-11,18-21H,3,12-17H2,1-2H3,(H2,36,37,39).

What are the key properties of 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea?

1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea has a molecular weight of 592.64 g/mol, XLogP of 6.30, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3,4-difluorophenyl)ethyl]-3-[4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 10348434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).