[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea

C26H27FN2O4 — CID 23538942

IUPAC[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(F)c2)c(OC)cc1-c1ccc(NC(N)=O)cc1
InChIInChI=1S/C26H27FN2O4/c1-16(2)11-12-33-23-10-7-18(13-22(23)27)21-15-24(31-3)20(14-25(21)32-4)17-5-8-19(9-6-17)29-26(28)30/h5-11,13-15H,12H2,1-4H3,(H3,28,29,30)
InChIKeyONEZTJSGIASCAB-UHFFFAOYSA-N
MW450.51 g/mol
LogP6.01
Rot. Bonds8

About [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea

[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea (PubChem CID 23538942) has the molecular formula C26H27FN2O4 and a molecular weight of 450.51 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea
PubChem CID23538942
Molecular FormulaC26H27FN2O4
Molecular Weight450.51 g/mol
Exact Mass450.20
IUPAC Name[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea
SMILESCOc1cc(-c2ccc(OCC=C(C)C)c(F)c2)c(OC)cc1-c1ccc(NC(N)=O)cc1
InChIInChI=1S/C26H27FN2O4/c1-16(2)11-12-33-23-10-7-18(13-22(23)27)21-15-24(31-3)20(14-25(21)32-4)17-5-8-19(9-6-17)29-26(28)30/h5-11,13-15H,12H2,1-4H3,(H3,28,29,30)
InChIKeyONEZTJSGIASCAB-UHFFFAOYSA-N
XLogP6.01
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea with MolForge

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Related Compounds

[2-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-5-(4-fluorophenyl)-3,6-dimethoxyphenyl] methanesulfonate
CID 23538913
4-[5-methoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-2-methylphenyl]phenol
CID 23539056
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
[5-[4-(4-isocyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 23538285
[4-[2,5-dimethoxy-4-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-3-methylsulfonyloxyphenyl]-2-fluorophenyl] methanesulfonate
CID 23538131
[5-[4-(4-cyanophenyl)-2,5-dimethoxyphenyl]-2-(3-methylbut-2-enoxy)phenyl] methanesulfonate
CID 89362140
(3,4-dimethoxyphenyl)urea
CID 21197430
3-fluoro-4-(3-methylbut-2-enoxy)benzenesulfonamide
CID 82921786
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2-methoxy-5-methyl-3-methylsulfonyloxyphenyl]phenyl] methanesulfonate
CID 23538349
[4-methoxy-3-(3-methylbut-2-enoxy)phenyl]methanamine
CID 60879625
N-(4-aminophenyl)-3-fluoro-4-methoxybenzamide
CID 55125214
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea?
The IUPAC name of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea (CID 23538942) is [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea.
What is the SMILES notation for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea?
The canonical SMILES for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea is COc1cc(-c2ccc(OCC=C(C)C)c(F)c2)c(OC)cc1-c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea?
The InChIKey is ONEZTJSGIASCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN2O4/c1-16(2)11-12-33-23-10-7-18(13-22(23)27)21-15-24(31-3)20(14-25(21)32-4)17-5-8-19(9-6-17)29-26(28)30/h5-11,13-15H,12H2,1-4H3,(H3,28,29,30).
What are the key properties of [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea?
[4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea has a molecular weight of 450.51 g/mol, XLogP of 6.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-(3-methylbut-2-enoxy)phenyl]-2,5-dimethoxyphenyl]phenyl]urea is sourced from PubChem (CID 23538942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).