1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea

C31H30F2N4O4 — CID 42707075

About 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea

1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea (PubChem CID 42707075) has the molecular formula C31H30F2N4O4 and a molecular weight of 560.60 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
• PubChem CID: 42707075
• Molecular Formula: C31H30F2N4O4
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.22
• IUPAC Name: 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea
• SMILES: CCOc1ccc(NC(=O)N(CCCNC(=O)Nc2ccc(F)cc2F)c2ccc(Oc3ccccc3)cc2)cc1
• InChI: InChI=1S/C31H30F2N4O4/c1-2-40-25-14-10-23(11-15-25)35-31(39)37(24-12-16-27(17-13-24)41-26-7-4-3-5-8-26)20-6-19-34-30(38)36-29-18-9-22(32)21-28(29)33/h3-5,7-18,21H,2,6,19-20H2,1H3,(H,35,39)(H2,34,36,38)
• InChIKey: OLFBLCSTAZEOOU-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.60
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea?

The IUPAC name of 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea (CID 42707075) is 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea.

What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea?

The canonical SMILES for 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea is CCOc1ccc(NC(=O)N(CCCNC(=O)Nc2ccc(F)cc2F)c2ccc(Oc3ccccc3)cc2)cc1.

What is the InChIKey of 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea?

The InChIKey is OLFBLCSTAZEOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N4O4/c1-2-40-25-14-10-23(11-15-25)35-31(39)37(24-12-16-27(17-13-24)41-26-7-4-3-5-8-26)20-6-19-34-30(38)36-29-18-9-22(32)21-28(29)33/h3-5,7-18,21H,2,6,19-20H2,1H3,(H,35,39)(H2,34,36,38).

What are the key properties of 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea?

1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea has a molecular weight of 560.60 g/mol, XLogP of 7.41, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(2,4-difluorophenyl)carbamoylamino]propyl]-3-(4-ethoxyphenyl)-1-(4-phenoxyphenyl)urea is sourced from PubChem (CID 42707075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).