1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

C26H21F3N2O3 — CID 70837838

IUPAC1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C1C=CC(Oc2ccccc2)=CC1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)34-22-16-12-19(13-17-22)30-25(32)31-24-9-5-4-8-23(24)18-10-14-21(15-11-18)33-20-6-2-1-3-7-20/h1-10,12-18H,11H2,(H2,30,31,32)
InChIKeyFQYOOZSPSQBZKQ-UHFFFAOYSA-N
MW466.46 g/mol
LogP7.24
Rot. Bonds6

About 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 70837838) has the molecular formula C26H21F3N2O3 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID70837838
Molecular FormulaC26H21F3N2O3
Molecular Weight466.46 g/mol
Exact Mass466.15
IUPAC Name1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C1C=CC(Oc2ccccc2)=CC1
InChIInChI=1S/C26H21F3N2O3/c27-26(28,29)34-22-16-12-19(13-17-22)30-25(32)31-24-9-5-4-8-23(24)18-10-14-21(15-11-18)33-20-6-2-1-3-7-20/h1-10,12-18H,11H2,(H2,30,31,32)
InChIKeyFQYOOZSPSQBZKQ-UHFFFAOYSA-N
XLogP7.24
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
1-[2-(4-methylphenyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 71228197
1-[2-(4-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 11590332
1-(4-fluorophenyl)-3-(2-phenoxyphenyl)urea
CID 971524
1-(3,5-difluorophenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 71568254
3-[[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-2-pyridinyl]oxy]benzoic acid
CID 91438961
1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 112834813
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
1-(2-cyclopropylphenyl)-3-(4-methoxyphenyl)urea
CID 6422539
1-(2-carbazol-9-yl-3-pyridinyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11525482
1-[(3R)-5-oxo-1-phenylpyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 7513471
1-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 11516527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 70837838) is 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1ccccc1C1C=CC(Oc2ccccc2)=CC1.
What is the InChIKey of 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is FQYOOZSPSQBZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N2O3/c27-26(28,29)34-22-16-12-19(13-17-22)30-25(32)31-24-9-5-4-8-23(24)18-10-14-21(15-11-18)33-20-6-2-1-3-7-20/h1-10,12-18H,11H2,(H2,30,31,32).
What are the key properties of 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 466.46 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-phenoxycyclohexa-2,4-dien-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 70837838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).