propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate

C28H32FNO3 — CID 123781006

IUPACpropan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate
SMILESCc1cccc(-c2cc(C)c(F)c(CNc3c(C)ccc(OCC(=O)OC(C)C)c3C)c2)c1
InChIInChI=1S/C28H32FNO3/c1-17(2)33-26(31)16-32-25-11-10-19(4)28(21(25)6)30-15-24-14-23(13-20(5)27(24)29)22-9-7-8-18(3)12-22/h7-14,17,30H,15-16H2,1-6H3
InChIKeyPRRWJTJRZOQZMG-UHFFFAOYSA-N
MW449.57 g/mol
LogP6.67
Rot. Bonds8

About propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate

propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate (PubChem CID 123781006) has the molecular formula C28H32FNO3 and a molecular weight of 449.57 g/mol. Its IUPAC name is propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate
PubChem CID123781006
Molecular FormulaC28H32FNO3
Molecular Weight449.57 g/mol
Exact Mass449.24
IUPAC Namepropan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate
SMILESCc1cccc(-c2cc(C)c(F)c(CNc3c(C)ccc(OCC(=O)OC(C)C)c3C)c2)c1
InChIInChI=1S/C28H32FNO3/c1-17(2)33-26(31)16-32-25-11-10-19(4)28(21(25)6)30-15-24-14-23(13-20(5)27(24)29)22-9-7-8-18(3)12-22/h7-14,17,30H,15-16H2,1-6H3
InChIKeyPRRWJTJRZOQZMG-UHFFFAOYSA-N
XLogP6.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate
CID 158968298
propan-2-yl 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethyl]-5-methylphenoxy]acetate
CID 147670995
propan-2-yl 2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetate
CID 63323185
propan-2-yl 2-[4-methyl-2-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63326690
propan-2-yl 2-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]acetate
CID 63324667
2-[3-[[2-fluoro-5-(3-fluorophenyl)-3-methylphenyl]methylamino]phenoxy]acetic acid
CID 89444032
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
propan-2-yl 2-[3-[5-(3,5-difluorophenyl)-N,2,3-trimethylanilino]-2,4-difluorophenoxy]acetate
CID 71516378
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-(2,4-dimethylphenoxy)acetate
CID 8885457
propan-2-yl 2-[2-[(tert-butylamino)methyl]-6-methylphenoxy]acetate
CID 115954250
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate (CID 123781006) is propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate is Cc1cccc(-c2cc(C)c(F)c(CNc3c(C)ccc(OCC(=O)OC(C)C)c3C)c2)c1.
What is the InChIKey of propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate?
The InChIKey is PRRWJTJRZOQZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO3/c1-17(2)33-26(31)16-32-25-11-10-19(4)28(21(25)6)30-15-24-14-23(13-20(5)27(24)29)22-9-7-8-18(3)12-22/h7-14,17,30H,15-16H2,1-6H3.
What are the key properties of propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate?
propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate has a molecular weight of 449.57 g/mol, XLogP of 6.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate is sourced from PubChem (CID 123781006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).