2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid

C25H24O5 — CID 141320097

IUPAC2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
SMILESCCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H24O5/c1-2-22(26)25-20(14-24(27)28)13-21(29-16-18-9-5-3-6-10-18)15-23(25)30-17-19-11-7-4-8-12-19/h3-13,15H,2,14,16-17H2,1H3,(H,27,28)
InChIKeySJWVGANBUNEPMT-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.06
Rot. Bonds10

About 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid

2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid (PubChem CID 141320097) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
PubChem CID141320097
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid
SMILESCCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C25H24O5/c1-2-22(26)25-20(14-24(27)28)13-21(29-16-18-9-5-3-6-10-18)15-23(25)30-17-19-11-7-4-8-12-19/h3-13,15H,2,14,16-17H2,1H3,(H,27,28)
InChIKeySJWVGANBUNEPMT-UHFFFAOYSA-N
XLogP5.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetate
CID 141184311
2-[2-pentanoyl-3,5-bis(phenylmethoxy)phenyl]acetic acid
CID 141320094
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
2-(2-acetyl-3-nitro-5-phenylmethoxyphenyl)acetic acid
CID 91863265
2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
[3,4-bis(phenylmethoxy)phenyl] propanoate
CID 154459368
2-(2-nonanoyl-3-phenylmethoxyphenyl)acetic acid
CID 141184822
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
2,4-dihydroperoxy-6-phenylmethoxybenzoic acid
CID 166486054

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid?
The IUPAC name of 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid (CID 141320097) is 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid.
What is the SMILES notation for 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid?
The canonical SMILES for 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid is CCC(=O)c1c(CC(=O)O)cc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid?
The InChIKey is SJWVGANBUNEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-2-22(26)25-20(14-24(27)28)13-21(29-16-18-9-5-3-6-10-18)15-23(25)30-17-19-11-7-4-8-12-19/h3-13,15H,2,14,16-17H2,1H3,(H,27,28).
What are the key properties of 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid?
2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid has a molecular weight of 404.46 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(phenylmethoxy)-2-propanoylphenyl]acetic acid is sourced from PubChem (CID 141320097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).