1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea

C27H37FN2O5 — CID 70120567

IUPAC1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
SMILESCOCCN(C(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)C(C)C
InChIInChI=1S/C27H37FN2O5/c1-20(2)30(12-15-32-4)26(31)29(3)24-8-6-21(7-9-24)19-35-25-17-22(16-23(28)18-25)27(33-5)10-13-34-14-11-27/h6-9,16-18,20H,10-15,19H2,1-5H3
InChIKeyOSUSCOLWZAQOEA-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.97
Rot. Bonds10

About 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea

1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea (PubChem CID 70120567) has the molecular formula C27H37FN2O5 and a molecular weight of 488.60 g/mol. Its IUPAC name is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
PubChem CID70120567
Molecular FormulaC27H37FN2O5
Molecular Weight488.60 g/mol
Exact Mass488.27
IUPAC Name1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea
SMILESCOCCN(C(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)C(C)C
InChIInChI=1S/C27H37FN2O5/c1-20(2)30(12-15-32-4)26(31)29(3)24-8-6-21(7-9-24)19-35-25-17-22(16-23(28)18-25)27(33-5)10-13-34-14-11-27/h6-9,16-18,20H,10-15,19H2,1-5H3
InChIKeyOSUSCOLWZAQOEA-UHFFFAOYSA-N
XLogP4.97
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-N-methylazocane-1-carboxamide
CID 10227917
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]-1-methyl-3-pentylurea
CID 70104480
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-[1-(hydroxymethyl)cyclopentyl]-1-methylurea
CID 10163215
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]-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
6-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]-1-methylquinolin-1-ium;methyl sulfate
CID 11005515

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea (CID 70120567) is 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea is COCCN(C(=O)N(C)c1ccc(COc2cc(F)cc(C3(OC)CCOCC3)c2)cc1)C(C)C.
What is the InChIKey of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea?
The InChIKey is OSUSCOLWZAQOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN2O5/c1-20(2)30(12-15-32-4)26(31)29(3)24-8-6-21(7-9-24)19-35-25-17-22(16-23(28)18-25)27(33-5)10-13-34-14-11-27/h6-9,16-18,20H,10-15,19H2,1-5H3.
What are the key properties of 1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea?
1-[4-[[3-fluoro-5-(4-methoxyoxan-4-yl)phenoxy]methyl]phenyl]-3-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea has a molecular weight of 488.60 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 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-(2-methoxyethyl)-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 70120567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).