propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate

C27H29FO4 — CID 158968298

IUPACpropan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate
SMILESCc1ccc(OCC(=O)OC(C)C)c(C)c1CCc1cc(O)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C27H29FO4/c1-17(2)32-27(30)16-31-26-11-8-18(3)25(19(26)4)10-9-20-12-22(15-24(29)13-20)21-6-5-7-23(28)14-21/h5-8,11-15,17,29H,9-10,16H2,1-4H3
InChIKeyJNMHWXCJRBIGJR-UHFFFAOYSA-N
MW436.52 g/mol
LogP5.93
Rot. Bonds8

About propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate

propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate (PubChem CID 158968298) has the molecular formula C27H29FO4 and a molecular weight of 436.52 g/mol. Its IUPAC name is propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate
PubChem CID158968298
Molecular FormulaC27H29FO4
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Namepropan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate
SMILESCc1ccc(OCC(=O)OC(C)C)c(C)c1CCc1cc(O)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C27H29FO4/c1-17(2)32-27(30)16-31-26-11-8-18(3)25(19(26)4)10-9-20-12-22(15-24(29)13-20)21-6-5-7-23(28)14-21/h5-8,11-15,17,29H,9-10,16H2,1-4H3
InChIKeyJNMHWXCJRBIGJR-UHFFFAOYSA-N
XLogP5.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethyl]-5-methylphenoxy]acetate
CID 147670995
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
propan-2-yl 2-[3-[[2-fluoro-3-methyl-5-(3-methylphenyl)phenyl]methylamino]-2,4-dimethylphenoxy]acetate
CID 123781006
propan-2-yl 2-(2-fluoro-3-methylphenoxy)acetate
CID 103988371
propan-2-yl 2-[3-[5-(3,5-difluorophenyl)-N,2,3-trimethylanilino]-2,4-difluorophenoxy]acetate
CID 71516378
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(2,3-dimethylphenoxy)acetate
CID 7982035
propan-2-yl 2-[3-[[5-(3-fluorophenyl)-2,3-dihydro-1-benzofuran-3-yl]methyl]phenoxy]acetate
CID 158733046
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
propan-2-yl 2-(3-amino-2,6-dimethylphenoxy)acetate
CID 62019077
propan-2-yl 2-(2-acetyl-4-methylphenoxy)acetate
CID 54942552
propan-2-yl 2-[(2-hydroxy-8-methyl-4-phenyl-2H-chromen-7-yl)oxy]acetate
CID 23991653
2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate?
The IUPAC name of propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate (CID 158968298) is propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate.
What is the SMILES notation for propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate?
The canonical SMILES for propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate is Cc1ccc(OCC(=O)OC(C)C)c(C)c1CCc1cc(O)cc(-c2cccc(F)c2)c1.
What is the InChIKey of propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate?
The InChIKey is JNMHWXCJRBIGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FO4/c1-17(2)32-27(30)16-31-26-11-8-18(3)25(19(26)4)10-9-20-12-22(15-24(29)13-20)21-6-5-7-23(28)14-21/h5-8,11-15,17,29H,9-10,16H2,1-4H3.
What are the key properties of propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate?
propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate has a molecular weight of 436.52 g/mol, XLogP of 5.93, 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-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate is sourced from PubChem (CID 158968298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).