2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid

C25H26O4 — CID 175112900

IUPAC2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(-c3ccc(OCC)cc3C)c2)cc1)C(=O)O
InChIInChI=1S/C25H26O4/c1-3-28-23-12-13-24(18(2)15-23)21-6-4-5-20(16-21)17-29-22-10-7-19(8-11-22)9-14-25(26)27/h4-8,10-13,15-16H,3,9,14,17H2,1-2H3,(H,26,27)/i14D2
InChIKeyPFOGNJXHFBLEAZ-FNHLFAINSA-N
MW392.49 g/mol
LogP5.66
Rot. Bonds9

About 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid

2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 175112900) has the molecular formula C25H26O4 and a molecular weight of 392.49 g/mol. Its IUPAC name is 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID175112900
Molecular FormulaC25H26O4
Molecular Weight392.49 g/mol
Exact Mass392.20
IUPAC Name2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(-c3ccc(OCC)cc3C)c2)cc1)C(=O)O
InChIInChI=1S/C25H26O4/c1-3-28-23-12-13-24(18(2)15-23)21-6-4-5-20(16-21)17-29-22-10-7-19(8-11-22)9-14-25(26)27/h4-8,10-13,15-16H,3,9,14,17H2,1-2H3,(H,26,27)/i14D2
InChIKeyPFOGNJXHFBLEAZ-FNHLFAINSA-N
XLogP5.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.49
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methylamino]phenoxy]acetic acid
CID 146858443
methyl 3-[4-[[3-(4-fluoro-2-methylphenyl)phenyl]methoxy]phenyl]propanoate
CID 58903192
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 163471018
3-[4-[[3-(4-chloro-2-methylphenyl)phenyl]methoxy]phenyl]-3-(4-fluorophenyl)propanoic acid
CID 59132665
methyl 3-[4-[[3-[2-methyl-4-(3-pyridin-2-ylpropoxy)phenyl]phenyl]methoxy]phenyl]propanoate
CID 58903135
methyl 3-[4-[[3-(2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 23083192
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 175112900) is 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid is [2H]C([2H])(Cc1ccc(OCc2cccc(-c3ccc(OCC)cc3C)c2)cc1)C(=O)O.
What is the InChIKey of 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is PFOGNJXHFBLEAZ-FNHLFAINSA-N. The full InChI is InChI=1S/C25H26O4/c1-3-28-23-12-13-24(18(2)15-23)21-6-4-5-20(16-21)17-29-22-10-7-19(8-11-22)9-14-25(26)27/h4-8,10-13,15-16H,3,9,14,17H2,1-2H3,(H,26,27)/i14D2.
What are the key properties of 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid?
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 392.49 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 175112900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).