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

C22H20O4 — CID 163471018

IUPAC2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIInChI=1S/C22H20O4/c23-22(24)14-11-17-9-12-19(13-10-17)25-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16H2,(H,23,24)/i14D2
InChIKeyBWNUDKFBKGPSBH-FNHLFAINSA-N
MW350.41 g/mol
LogP5.08
Rot. Bonds8

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

2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (PubChem CID 163471018) has the molecular formula C22H20O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
PubChem CID163471018
Molecular FormulaC22H20O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
SMILES[2H]C([2H])(Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O
InChIInChI=1S/C22H20O4/c23-22(24)14-11-17-9-12-19(13-10-17)25-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16H2,(H,23,24)/i14D2
InChIKeyBWNUDKFBKGPSBH-FNHLFAINSA-N
XLogP5.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanenitrile
CID 23082906
N'-hydroxy-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanimidamide
CID 87286412
3-[[4-[(3-phenoxyphenyl)methoxy]phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121224
2,2-dideuterio-3-[4-[[3-(4-ethoxy-2-methylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 175112900
3-(2-methylphenyl)-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid
CID 59132673
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
acetic acid;2,6-dichloro-N-[4-[(3-phenoxyphenyl)methoxy]phenyl]aniline
CID 19831510
4-amino-4-methylimino-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]butanoic acid
CID 70639123
4-[2-[4-[(3-phenoxyphenyl)methoxy]phenyl]ethyl]-3H-1,2,3,5-oxathiadiazole
CID 90811725
3-[2-[[3-(4-bromophenoxy)phenyl]methoxy]phenyl]propanoic acid
CID 118642235
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
1-bromo-3-(4-phenylmethoxyphenoxy)benzene
CID 44818238

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The IUPAC name of 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid (CID 163471018) is 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The canonical SMILES for 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid is [2H]C([2H])(Cc1ccc(OCc2cccc(Oc3ccccc3)c2)cc1)C(=O)O.
What is the InChIKey of 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
The InChIKey is BWNUDKFBKGPSBH-FNHLFAINSA-N. The full InChI is InChI=1S/C22H20O4/c23-22(24)14-11-17-9-12-19(13-10-17)25-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15H,11,14,16H2,(H,23,24)/i14D2.
What are the key properties of 2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid?
2,2-dideuterio-3-[4-[(3-phenoxyphenyl)methoxy]phenyl]propanoic acid has a molecular weight of 350.41 g/mol, XLogP of 5.08, 8 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-phenoxyphenyl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 163471018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).