1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea

C25H33FN2O5 — CID 10204851

IUPAC1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
SMILESCOCC(C)NC(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C25H33FN2O5/c1-18(16-30-3)27-24(29)28(2)22-7-5-19(6-8-22)17-33-23-14-20(13-21(26)15-23)25(31-4)9-11-32-12-10-25/h5-8,13-15,18H,9-12,16-17H2,1-4H3,(H,27,29)
InChIKeyAXJFXYNSTQJWQE-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.24
Rot. Bonds9

About 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea (PubChem CID 10204851) has the molecular formula C25H33FN2O5 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
PubChem CID10204851
Molecular FormulaC25H33FN2O5
Molecular Weight460.55 g/mol
Exact Mass460.24
IUPAC Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea
SMILESCOCC(C)NC(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1
InChIInChI=1S/C25H33FN2O5/c1-18(16-30-3)27-24(29)28(2)22-7-5-19(6-8-22)17-33-23-14-20(13-21(26)15-23)25(31-4)9-11-32-12-10-25/h5-8,13-15,18H,9-12,16-17H2,1-4H3,(H,27,29)
InChIKeyAXJFXYNSTQJWQE-UHFFFAOYSA-N
XLogP4.24
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea with MolForge

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Related Compounds

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
CID 70120567
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-(furan-2-yl)-1-methylurea
CID 10275962
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]-1-methyl-3-pentylurea
CID 70104480
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2,2-trimethylpropanamide
CID 70104515
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
N-[4-[[3-fluoro-5-(4-hydroxyoxan-4-yl)phenoxy]methyl]phenyl]-N,2-dimethylpyrrolidine-1-carboxamide
CID 10203762
[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
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-3-methyl-1,3-benzothiazol-2-one
CID 14985922
2-ethyl-1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]imidazole
CID 18920205

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
The IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea (CID 10204851) is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea is COCC(C)NC(=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]-3-(1-methoxypropan-2-yl)-1-methylurea?
The InChIKey is AXJFXYNSTQJWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O5/c1-18(16-30-3)27-24(29)28(2)22-7-5-19(6-8-22)17-33-23-14-20(13-21(26)15-23)25(31-4)9-11-32-12-10-25/h5-8,13-15,18H,9-12,16-17H2,1-4H3,(H,27,29).
What are the key properties of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea?
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea has a molecular weight of 460.55 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(1-methoxypropan-2-yl)-1-methylurea is sourced from PubChem (CID 10204851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).