3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid

C28H32O4S — CID 58753855

IUPAC3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCSc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C28H32O4S/c1-4-22-10-14-26(27(19-22)32-24-8-6-5-7-9-24)31-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyVOECUWBWXAUJBZ-OAQYLSRUSA-N
MW464.63 g/mol
LogP7.32
Rot. Bonds12

About 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid

3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid (PubChem CID 58753855) has the molecular formula C28H32O4S and a molecular weight of 464.63 g/mol. Its IUPAC name is 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
PubChem CID58753855
Molecular FormulaC28H32O4S
Molecular Weight464.63 g/mol
Exact Mass464.20
IUPAC Name3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid
SMILESCCc1ccc(O[C@H](C)CCSc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1
InChIInChI=1S/C28H32O4S/c1-4-22-10-14-26(27(19-22)32-24-8-6-5-7-9-24)31-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1
InChIKeyVOECUWBWXAUJBZ-OAQYLSRUSA-N
XLogP7.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.63
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
methyl 3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butyl]sulfanylphenyl]propanoate
CID 58753691
3-[2-methyl-4-[(3R)-3-(2-phenoxy-4-propan-2-ylphenoxy)butoxy]phenyl]propanoic acid
CID 11784494
ethane;3-[2-methyl-4-[3-(2-phenoxy-4-propan-2-ylphenoxy)propylsulfanyl]phenyl]propanoic acid
CID 143007387
3-[2-ethyl-4-[(2R)-4-(4-methyl-2-phenoxyphenoxy)butan-2-yl]oxyphenyl]propanoic acid
CID 58753990
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
3-[4-[3-(4-chloro-2-phenoxyphenoxy)butoxy]-2-fluorophenyl]propanoic acid
CID 69424382
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835
2-[3-[(3R)-3-(2-benzoyl-4-ethylphenoxy)butyl]sulfanylphenyl]acetic acid
CID 58753734
3-[4-[3-[2-benzoyl-4-(trifluoromethoxy)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753678
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid (CID 58753855) is 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid is CCc1ccc(O[C@H](C)CCSc2ccc(CCC(=O)O)c(C)c2)c(Oc2ccccc2)c1.
What is the InChIKey of 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid?
The InChIKey is VOECUWBWXAUJBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32O4S/c1-4-22-10-14-26(27(19-22)32-24-8-6-5-7-9-24)31-21(3)16-17-33-25-13-11-23(20(2)18-25)12-15-28(29)30/h5-11,13-14,18-19,21H,4,12,15-17H2,1-3H3,(H,29,30)/t21-/m1/s1.
What are the key properties of 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid?
3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid has a molecular weight of 464.63 g/mol, XLogP of 7.32, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3R)-3-(4-ethyl-2-phenoxyphenoxy)butyl]sulfanyl-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58753855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).