1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea

C23H22F2N2O3 — CID 54016995

IUPAC1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea
SMILESCNC(=O)N(CCOc1ccc(-c2ccc(O)cc2)cc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H22F2N2O3/c1-26-23(29)27(15-16-12-19(24)14-20(25)13-16)10-11-30-22-8-4-18(5-9-22)17-2-6-21(28)7-3-17/h2-9,12-14,28H,10-11,15H2,1H3,(H,26,29)
InChIKeyKWHRVZOSXPGWTE-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.56
Rot. Bonds7

About 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea

1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea (PubChem CID 54016995) has the molecular formula C23H22F2N2O3 and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea
PubChem CID54016995
Molecular FormulaC23H22F2N2O3
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea
SMILESCNC(=O)N(CCOc1ccc(-c2ccc(O)cc2)cc1)Cc1cc(F)cc(F)c1
InChIInChI=1S/C23H22F2N2O3/c1-26-23(29)27(15-16-12-19(24)14-20(25)13-16)10-11-30-22-8-4-18(5-9-22)17-2-6-21(28)7-3-17/h2-9,12-14,28H,10-11,15H2,1H3,(H,26,29)
InChIKeyKWHRVZOSXPGWTE-UHFFFAOYSA-N
XLogP4.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-1-[2-[4-(4-butoxyphenyl)phenoxy]ethyl]-3-methylurea
CID 54220876
1-[(4-fluorophenyl)methyl]-3-methyl-1-[2-(4-nitrophenoxy)ethyl]urea
CID 67809437
2-[4-(3,5-difluorophenyl)phenoxy]-N-methylacetamide
CID 72885050
1-benzyl-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]urea
CID 54400596
methyl 4-[2-(4-fluorophenoxy)ethyl-[(4-fluorophenyl)methyl]amino]-2,4-dioxobutanoate
CID 91175388
[3,4,5-triacetyloxy-6-[4-[4-[2-[benzyl(methylcarbamoyl)amino]ethoxy]phenyl]phenoxy]oxan-2-yl]methyl acetate
CID 67809272
N-[(4-fluorophenyl)methyl]-N-(2-phenoxyethyl)acetamide
CID 22660942
N-[2-(4-fluorophenoxy)ethyl]-N-(2-methoxyethyl)-2-(methylamino)acetamide
CID 119779578
3-(2,4-difluorophenyl)-1-heptyl-1-[[4-(4-methylpentoxy)phenyl]methyl]urea
CID 15137652
methyl 10-[4-(4-hydroxyphenyl)phenoxy]decanoate
CID 139088543
4-[2-[di(propan-2-yl)amino]ethoxy]phenol
CID 22975491
N-[[3-(4-methylphenoxy)phenyl]methyl]-N-(2-phenoxyethyl)benzamide
CID 54481452

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea (CID 54016995) is 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea is CNC(=O)N(CCOc1ccc(-c2ccc(O)cc2)cc1)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea?
The InChIKey is KWHRVZOSXPGWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O3/c1-26-23(29)27(15-16-12-19(24)14-20(25)13-16)10-11-30-22-8-4-18(5-9-22)17-2-6-21(28)7-3-17/h2-9,12-14,28H,10-11,15H2,1H3,(H,26,29).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea?
1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea has a molecular weight of 412.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-1-[2-[4-(4-hydroxyphenyl)phenoxy]ethyl]-3-methylurea is sourced from PubChem (CID 54016995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).