1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea

C25H24F4N2O5 — CID 153222015

About 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea

1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea (PubChem CID 153222015) has the molecular formula C25H24F4N2O5 and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 153222015
• Molecular Formula: C25H24F4N2O5
• Molecular Weight: 508.47 g/mol
• Exact Mass: 508.16
• IUPAC Name: 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea
• SMILES: CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC(C)CO)c(C(F)(F)F)c3)c(F)c2)=CCC1=O
• InChI: InChI=1S/C25H24F4N2O5/c1-3-35-23-11-16(5-8-21(23)33)15-4-7-20(19(26)10-15)31-24(34)30-17-6-9-22(36-14(2)13-32)18(12-17)25(27,28)29/h4-7,9-12,14,32H,3,8,13H2,1-2H3,(H2,30,31,34)
• InChIKey: WNVXTCYDJYTIFO-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.47
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea (CID 153222015) is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC(C)CO)c(C(F)(F)F)c3)c(F)c2)=CCC1=O.

What is the InChIKey of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea?

The InChIKey is WNVXTCYDJYTIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N2O5/c1-3-35-23-11-16(5-8-21(23)33)15-4-7-20(19(26)10-15)31-24(34)30-17-6-9-22(36-14(2)13-32)18(12-17)25(27,28)29/h4-7,9-12,14,32H,3,8,13H2,1-2H3,(H2,30,31,34).

What are the key properties of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea?

1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 508.47 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]-3-[4-(1-hydroxypropan-2-yloxy)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 153222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).