2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid

C20H19F3O5 — CID 141372802

IUPAC2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1COc1ccc(C2(CC(=O)O)OC2C)cc1
InChIInChI=1S/C20H19F3O5/c1-12-19(28-12,10-18(24)25)14-3-6-16(7-4-14)27-11-13-9-15(20(21,22)23)5-8-17(13)26-2/h3-9,12H,10-11H2,1-2H3,(H,24,25)
InChIKeyHSBIYXJAECYTOD-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.38
Rot. Bonds7

About 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid

2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid (PubChem CID 141372802) has the molecular formula C20H19F3O5 and a molecular weight of 396.36 g/mol. Its IUPAC name is 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid
PubChem CID141372802
Molecular FormulaC20H19F3O5
Molecular Weight396.36 g/mol
Exact Mass396.12
IUPAC Name2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid
SMILESCOc1ccc(C(F)(F)F)cc1COc1ccc(C2(CC(=O)O)OC2C)cc1
InChIInChI=1S/C20H19F3O5/c1-12-19(28-12,10-18(24)25)14-3-6-16(7-4-14)27-11-13-9-15(20(21,22)23)5-8-17(13)26-2/h3-9,12H,10-11H2,1-2H3,(H,24,25)
InChIKeyHSBIYXJAECYTOD-UHFFFAOYSA-N
XLogP4.38
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-methoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262809
2-[2-ethoxy-5-(trifluoromethyl)phenyl]acetic acid
CID 82262840
2-[(4-methylphenoxy)methyl]-5-(trifluoromethyl)benzoic acid
CID 117221220
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
2-[2-(methoxymethyl)-5-(trifluoromethyl)phenyl]acetic acid
CID 91883910
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
(2S,4R)-2-[4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 51857496
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
3-[5-(1,1-difluoroethyl)-2-methoxyphenyl]propanoic acid
CID 84704416
[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329568
2-(2,5-dimethoxyphenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 78892262

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid (CID 141372802) is 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid is COc1ccc(C(F)(F)F)cc1COc1ccc(C2(CC(=O)O)OC2C)cc1.
What is the InChIKey of 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid?
The InChIKey is HSBIYXJAECYTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O5/c1-12-19(28-12,10-18(24)25)14-3-6-16(7-4-14)27-11-13-9-15(20(21,22)23)5-8-17(13)26-2/h3-9,12H,10-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid?
2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid has a molecular weight of 396.36 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[2-methoxy-5-(trifluoromethyl)phenyl]methoxy]phenyl]-3-methyloxiran-2-yl]acetic acid is sourced from PubChem (CID 141372802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).