2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid

C29H34O5S — CID 58753769

IUPAC2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)c(C)c2)c(Sc2ccccc2)c1
InChIInChI=1S/C29H34O5S/c1-6-22-12-14-26(27(19-22)35-24-10-8-7-9-11-24)33-21(3)16-17-32-23-13-15-25(20(2)18-23)34-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31)
InChIKeyKJVDJPHKBADZQK-UHFFFAOYSA-N
MW494.65 g/mol
LogP7.19
Rot. Bonds12

About 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid

2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid (PubChem CID 58753769) has the molecular formula C29H34O5S and a molecular weight of 494.65 g/mol. Its IUPAC name is 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
PubChem CID58753769
Molecular FormulaC29H34O5S
Molecular Weight494.65 g/mol
Exact Mass494.21
IUPAC Name2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid
SMILESCCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)c(C)c2)c(Sc2ccccc2)c1
InChIInChI=1S/C29H34O5S/c1-6-22-12-14-26(27(19-22)35-24-10-8-7-9-11-24)33-21(3)16-17-32-23-13-15-25(20(2)18-23)34-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31)
InChIKeyKJVDJPHKBADZQK-UHFFFAOYSA-N
XLogP7.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.65
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-ethyl-2-[4-[3-methyl-4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-phenylmethanone;formic acid
CID 143007374
2-[4-[3-[2-(benzenesulfinyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]sulfanyl-2-methylpropanoic acid
CID 58753754
methyl 3-[4-[(3R)-3-[4-ethyl-2-(2-phenylpropan-2-yl)phenoxy]butoxy]-2-methylphenyl]propanoate
CID 58753955
1-[5-ethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenoxy]butan-2-yloxy]phenyl]-2-methylpropan-1-one
CID 143007349
[5-ethyl-2-[(2R)-4-(3-methyl-4-propylphenoxy)butan-2-yl]oxyphenyl]-phenylmethanol;formic acid
CID 143007296
3-[4-[(3R)-3-[4-ethyl-2-(N-methoxy-C-phenylcarbonimidoyl)phenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 87922701
2-methyl-2-[2-methyl-4-[3-oxo-3-(4-phenylanilino)propoxy]phenoxy]propanoic acid
CID 69346287
2-methyl-2-[2-methyl-4-[4-[4-(trifluoromethoxy)phenyl]but-3-ynoxy]phenoxy]propanoic acid
CID 11618671
3-[4-[(2R)-4-(4-ethyl-2-phenoxyphenoxy)butan-2-yl]oxy-2-methylphenyl]propanoic acid
CID 58753729
ethyl 3-[2-ethyl-4-[(3R)-3-[4-ethyl-2-(2-methylphenoxy)phenoxy]butoxy]phenyl]propanoate
CID 58753906
2-methyl-2-[2-methyl-4-[2-[(4-propan-2-ylphenoxy)methyl]prop-2-enoxy]phenoxy]propanoic acid
CID 25074189
3-[4-[3-[2-(1-benzothiophene-2-carbonyl)-4-ethylphenoxy]butoxy]-2-methylphenyl]propanoic acid
CID 58753835

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid (CID 58753769) is 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid is CCc1ccc(OC(C)CCOc2ccc(OC(C)(C)C(=O)O)c(C)c2)c(Sc2ccccc2)c1.
What is the InChIKey of 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid?
The InChIKey is KJVDJPHKBADZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O5S/c1-6-22-12-14-26(27(19-22)35-24-10-8-7-9-11-24)33-21(3)16-17-32-23-13-15-25(20(2)18-23)34-29(4,5)28(30)31/h7-15,18-19,21H,6,16-17H2,1-5H3,(H,30,31).
What are the key properties of 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid?
2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid has a molecular weight of 494.65 g/mol, XLogP of 7.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-ethyl-2-phenylsulfanylphenoxy)butoxy]-2-methylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58753769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).