1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

C30H29ClF2N4O5 — CID 22667181

About 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea

1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (PubChem CID 22667181) has the molecular formula C30H29ClF2N4O5 and a molecular weight of 599.03 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
• PubChem CID: 22667181
• Molecular Formula: C30H29ClF2N4O5
• Molecular Weight: 599.03 g/mol
• Exact Mass: 598.18
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C30H29ClF2N4O5/c1-39-28-17-21-26(18-29(28)41-12-2-9-37-10-13-40-14-11-37)34-8-7-27(21)42-20-4-6-24(22(31)16-20)35-30(38)36-25-5-3-19(32)15-23(25)33/h3-8,15-18H,2,9-14H2,1H3,(H2,35,36,38)
• InChIKey: YRLVKWKKIIACIB-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.03
LogP ≤ 5	6.71
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-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea (CID 22667181) is 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is COc1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(Cl)c3)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?

The InChIKey is YRLVKWKKIIACIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O5/c1-39-28-17-21-26(18-29(28)41-12-2-9-37-10-13-40-14-11-37)34-8-7-27(21)42-20-4-6-24(22(31)16-20)35-30(38)36-25-5-3-19(32)15-23(25)33/h3-8,15-18H,2,9-14H2,1H3,(H2,35,36,38).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea?

1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea has a molecular weight of 599.03 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(2,4-difluorophenyl)urea is sourced from PubChem (CID 22667181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).