1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

C26H23F5N2O5 — CID 149101903

IUPAC1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(F)c2F)=CCC1=O
InChIInChI=1S/C26H23F5N2O5/c1-3-37-21-10-14(4-8-19(21)34)16-6-7-18(23(28)22(16)27)33-24(35)32-15-5-9-20(17(11-15)26(29,30)31)38-25(2)12-36-13-25/h4-7,9-11H,3,8,12-13H2,1-2H3,(H2,32,33,35)
InChIKeyQUUJYPJOLCZEKS-UHFFFAOYSA-N
MW538.47 g/mol
LogP6.07
Rot. Bonds7

About 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea

1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 149101903) has the molecular formula C26H23F5N2O5 and a molecular weight of 538.47 g/mol. Its IUPAC name is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
PubChem CID149101903
Molecular FormulaC26H23F5N2O5
Molecular Weight538.47 g/mol
Exact Mass538.15
IUPAC Name1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea
SMILESCCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(F)c2F)=CCC1=O
InChIInChI=1S/C26H23F5N2O5/c1-3-37-21-10-14(4-8-19(21)34)16-6-7-18(23(28)22(16)27)33-24(35)32-15-5-9-20(17(11-15)26(29,30)31)38-25(2)12-36-13-25/h4-7,9-11H,3,8,12-13H2,1-2H3,(H2,32,33,35)
InChIKeyQUUJYPJOLCZEKS-UHFFFAOYSA-N
XLogP6.07
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.47
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea (CID 149101903) is 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(OC4(C)COC4)c(C(F)(F)F)c3)c(F)c2F)=CCC1=O.
What is the InChIKey of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QUUJYPJOLCZEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N2O5/c1-3-37-21-10-14(4-8-19(21)34)16-6-7-18(23(28)22(16)27)33-24(35)32-15-5-9-20(17(11-15)26(29,30)31)38-25(2)12-36-13-25/h4-7,9-11H,3,8,12-13H2,1-2H3,(H2,32,33,35).
What are the key properties of 1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea?
1-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 538.47 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 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)-2,3-difluorophenyl]-3-[4-(3-methyloxetan-3-yl)oxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 149101903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).