methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate

C25H25FO5 — CID 54423799

IUPACmethyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(OCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FO5/c1-17-4-9-23(16-18(17)2)31-24(25(27)28-3)19-5-10-21(11-6-19)29-14-15-30-22-12-7-20(26)8-13-22/h4-13,16,24H,14-15H2,1-3H3
InChIKeyWCQHKPYJYUIPHG-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.19
Rot. Bonds9

About methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate

methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate (PubChem CID 54423799) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate
PubChem CID54423799
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Namemethyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate
SMILESCOC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(OCCOc2ccc(F)cc2)cc1
InChIInChI=1S/C25H25FO5/c1-17-4-9-23(16-18(17)2)31-24(25(27)28-3)19-5-10-21(11-6-19)29-14-15-30-22-12-7-20(26)8-13-22/h4-13,16,24H,14-15H2,1-3H3
InChIKeyWCQHKPYJYUIPHG-UHFFFAOYSA-N
XLogP5.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-hydroxy-2-[4-(2-methoxyethoxy)phenyl]acetate
CID 117353011
(4-fluorophenyl) (2S)-2-(3,4-dimethylphenoxy)propanoate
CID 891244
2-(3,4-dimethylphenoxy)-N-[1-(4-fluorophenyl)ethyl]butanamide
CID 53284470
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
2-(3,4-dimethylphenoxy)-1-(4-fluorophenyl)propan-1-one
CID 43412325
methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
2-acetamidoethyl 2-(4-fluorophenyl)-2-[4-fluoro-3-(trifluoromethyl)phenoxy]acetate
CID 54387512
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
(2R)-2-(3,4-dimethylphenoxy)-3-(4-fluorophenyl)propanoic acid
CID 100532922
methyl 2-bromo-2-[4-[2-(4-fluorophenoxy)propoxy]phenyl]acetate
CID 54386710
methyl 2-[4-(4-fluorophenoxy)butanoylamino]propanoate
CID 60724668
1-(3,4-dimethylphenyl)-N-ethyl-2-(4-fluorophenoxy)ethanamine
CID 63473815

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate?
The IUPAC name of methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate (CID 54423799) is methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate?
The canonical SMILES for methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate is COC(=O)C(Oc1ccc(C)c(C)c1)c1ccc(OCCOc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate?
The InChIKey is WCQHKPYJYUIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-17-4-9-23(16-18(17)2)31-24(25(27)28-3)19-5-10-21(11-6-19)29-14-15-30-22-12-7-20(26)8-13-22/h4-13,16,24H,14-15H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate?
methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate has a molecular weight of 424.47 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,4-dimethylphenoxy)-2-[4-[2-(4-fluorophenoxy)ethoxy]phenyl]acetate is sourced from PubChem (CID 54423799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).