3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid

C39H36O5S — CID 154176759

IUPAC3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccc(OCCc2ccc(CC(SCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H36O5S/c40-38(33-9-5-2-6-10-33)34-17-21-35(22-18-34)43-25-23-29-11-13-31(14-12-29)27-37(39(41)42)45-26-24-30-15-19-36(20-16-30)44-28-32-7-3-1-4-8-32/h1-22,37H,23-28H2,(H,41,42)
InChIKeyAWJVCNJDYBPAHQ-UHFFFAOYSA-N
MW616.78 g/mol
LogP8.09
Rot. Bonds16

About 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid

3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid (PubChem CID 154176759) has the molecular formula C39H36O5S and a molecular weight of 616.78 g/mol. Its IUPAC name is 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
PubChem CID154176759
Molecular FormulaC39H36O5S
Molecular Weight616.78 g/mol
Exact Mass616.23
IUPAC Name3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid
SMILESO=C(c1ccccc1)c1ccc(OCCc2ccc(CC(SCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)cc1
InChIInChI=1S/C39H36O5S/c40-38(33-9-5-2-6-10-33)34-17-21-35(22-18-34)43-25-23-29-11-13-31(14-12-29)27-37(39(41)42)45-26-24-30-15-19-36(20-16-30)44-28-32-7-3-1-4-8-32/h1-22,37H,23-28H2,(H,41,42)
InChIKeyAWJVCNJDYBPAHQ-UHFFFAOYSA-N
XLogP8.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-hydroxyphenyl)ethylsulfanyl]-3-[4-[2-(4-methylsulfanyloxyphenoxy)ethyl]phenyl]propanoic acid
CID 143243275
(2S)-3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-methoxypropanoic acid
CID 71207526
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
2-phenylsulfanyl-3-[4-[2-(4-phenylsulfanylphenyl)ethoxy]phenyl]propanoic acid
CID 70031381
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
[1-[2-[2-azaniumyl-3-(4-phenylmethoxyphenyl)propanoyl]oxyethoxy]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]azanium
CID 140799601
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
[4-(2-phenylethoxy)phenyl]methyl carbamate
CID 141040425
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
[4-[4-[4-[(4-methylphenoxy)methyl]benzoyl]anilino]phenyl]-phenylmethanone
CID 58819189
2-[2-(1-oxo-1,3-diphenylpropan-2-yl)sulfanylethylsulfanyl]-1,3-diphenylpropan-1-one
CID 175703291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid?
The IUPAC name of 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid (CID 154176759) is 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid is O=C(c1ccccc1)c1ccc(OCCc2ccc(CC(SCCc3ccc(OCc4ccccc4)cc3)C(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid?
The InChIKey is AWJVCNJDYBPAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O5S/c40-38(33-9-5-2-6-10-33)34-17-21-35(22-18-34)43-25-23-29-11-13-31(14-12-29)27-37(39(41)42)45-26-24-30-15-19-36(20-16-30)44-28-32-7-3-1-4-8-32/h1-22,37H,23-28H2,(H,41,42).
What are the key properties of 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid?
3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid has a molecular weight of 616.78 g/mol, XLogP of 8.09, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-benzoylphenoxy)ethyl]phenyl]-2-[2-(4-phenylmethoxyphenyl)ethylsulfanyl]propanoic acid is sourced from PubChem (CID 154176759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).