1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea

C26H35FN2O4 — CID 70104480

IUPAC1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C26H35FN2O4/c1-4-5-6-13-28-25(30)29(2)23-9-7-20(8-10-23)19-33-24-17-21(16-22(27)18-24)26(31-3)11-14-32-15-12-26/h7-10,16-18H,4-6,11-15,19H2,1-3H3,(H,28,30)
InChIKeyMIUWDXKXPQFRED-UHFFFAOYSA-N
MW458.57 g/mol
LogP5.39
Rot. Bonds10

About 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea (PubChem CID 70104480) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
PubChem CID70104480
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea
SMILESCCCCCNC(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C26H35FN2O4/c1-4-5-6-13-28-25(30)29(2)23-9-7-20(8-10-23)19-33-24-17-21(16-22(27)18-24)26(31-3)11-14-32-15-12-26/h7-10,16-18H,4-6,11-15,19H2,1-3H3,(H,28,30)
InChIKeyMIUWDXKXPQFRED-UHFFFAOYSA-N
XLogP5.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-cyclobutyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methylurea
CID 10275147
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 10204851
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(furan-2-yl)-1-methylurea
CID 10275962
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
N-[4-[[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10203762
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205
[6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]quinolin-2-yl]hydrazine
CID 67091055
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinoxalin-2-one
CID 14985923
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea?
The IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea (CID 70104480) is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea?
The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea is CCCCCNC(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1.
What is the InChIKey of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea?
The InChIKey is MIUWDXKXPQFRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-4-5-6-13-28-25(30)29(2)23-9-7-20(8-10-23)19-33-24-17-21(16-22(27)18-24)26(31-3)11-14-32-15-12-26/h7-10,16-18H,4-6,11-15,19H2,1-3H3,(H,28,30).
What are the key properties of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea?
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea has a molecular weight of 458.57 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-1-methyl-3-pentylurea is sourced from PubChem (CID 70104480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).