3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid

C26H26O5 — CID 142632550

IUPAC3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
SMILESCC(C(=O)OCc1ccccc1)c1ccc(C(CC(=O)O)OCc2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-19(26(29)31-18-21-10-6-3-7-11-21)22-12-14-23(15-13-22)24(16-25(27)28)30-17-20-8-4-2-5-9-20/h2-15,19,24H,16-18H2,1H3,(H,27,28)
InChIKeyJEAWBWXVYRLXRO-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.27
Rot. Bonds10

About 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid

3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid (PubChem CID 142632550) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
PubChem CID142632550
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid
SMILESCC(C(=O)OCc1ccccc1)c1ccc(C(CC(=O)O)OCc2ccccc2)cc1
InChIInChI=1S/C26H26O5/c1-19(26(29)31-18-21-10-6-3-7-11-21)22-12-14-23(15-13-22)24(16-25(27)28)30-17-20-8-4-2-5-9-20/h2-15,19,24H,16-18H2,1H3,(H,27,28)
InChIKeyJEAWBWXVYRLXRO-UHFFFAOYSA-N
XLogP5.27
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
3-(2-methylpropoxy)-3-phenylpropanoic acid
CID 114988873
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl 3,4-dimethylhexanoate
CID 123356915
ethane-1,2-diol;methyl 3-phenyl-3-phenylmethoxypropanoate
CID 174718709
3-phenyl-3-[(3,4,5-trimethoxyphenyl)methoxy]propanoic acid
CID 91360158
benzyl (2S)-2-aminopropanoate
CID 726858
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid?
The IUPAC name of 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid (CID 142632550) is 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid.
What is the SMILES notation for 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid?
The canonical SMILES for 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid is CC(C(=O)OCc1ccccc1)c1ccc(C(CC(=O)O)OCc2ccccc2)cc1.
What is the InChIKey of 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid?
The InChIKey is JEAWBWXVYRLXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-19(26(29)31-18-21-10-6-3-7-11-21)22-12-14-23(15-13-22)24(16-25(27)28)30-17-20-8-4-2-5-9-20/h2-15,19,24H,16-18H2,1H3,(H,27,28).
What are the key properties of 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid?
3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-oxo-1-phenylmethoxypropan-2-yl)phenyl]-3-phenylmethoxypropanoic acid is sourced from PubChem (CID 142632550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).