ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid

C43H63NO8S — CID 144504839

IUPACethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid
SMILESCC.CC.CC.CC.Cc1cc(CCC(=O)NS(C)=O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(CCC(=O)O)c(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C18H21NO4S.C17H18O4.4C2H6/c1-12-10-14(4-9-17(21)19-24(3)22)11-13(2)18(12)23-16-7-5-15(20)6-8-16;1-11-3-4-13(5-10-16(19)20)12(2)17(11)21-15-8-6-14(18)7-9-15;4*1-2/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21);3-4,6-9,18H,5,10H2,1-2H3,(H,19,20);4*1-2H3
InChIKeyFBMZPSARLOURNL-UHFFFAOYSA-N
MW754.04 g/mol
LogP11.07
Rot. Bonds11

About ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid

ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid (PubChem CID 144504839) has the molecular formula C43H63NO8S and a molecular weight of 754.04 g/mol. Its IUPAC name is ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid.

Molecular Properties

Compound Nameethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid
PubChem CID144504839
Molecular FormulaC43H63NO8S
Molecular Weight754.04 g/mol
Exact Mass753.43
IUPAC Nameethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid
SMILESCC.CC.CC.CC.Cc1cc(CCC(=O)NS(C)=O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(CCC(=O)O)c(C)c1Oc1ccc(O)cc1
InChIInChI=1S/C18H21NO4S.C17H18O4.4C2H6/c1-12-10-14(4-9-17(21)19-24(3)22)11-13(2)18(12)23-16-7-5-15(20)6-8-16;1-11-3-4-13(5-10-16(19)20)12(2)17(11)21-15-8-6-14(18)7-9-15;4*1-2/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21);3-4,6-9,18H,5,10H2,1-2H3,(H,19,20);4*1-2H3
InChIKeyFBMZPSARLOURNL-UHFFFAOYSA-N
XLogP11.07
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.04
LogP ≤ 511.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-hydroxyethyl)-3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanamide
CID 123902032
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylpropanamide
CID 123525070
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfanylpropanamide
CID 144504663
N-(2-ethoxyethyl)-3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propanamide
CID 123574671
3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-(2-propoxyethyl)propanamide
CID 123425395
ethane;N-ethyl-2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504805
2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]-N-hydroxyacetamide;2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetic acid;methyl 2-[3,5-dimethyl-4-(4-methylphenoxy)phenyl]acetate;methyl 2-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]acetate
CID 159371031
3-[4-(4-methoxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfonylpropanamide
CID 123164997
ethane;N-[3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 144504755
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propanoic acid
CID 123414444
N-benzyl-5-[2-ethyl-4-[3-(2-hydroxyethylamino)-3-oxopropyl]-6-methylphenoxy]-2-hydroxybenzamide
CID 123373893

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid?
The IUPAC name of ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid (CID 144504839) is ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid.
What is the SMILES notation for ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid?
The canonical SMILES for ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid is CC.CC.CC.CC.Cc1cc(CCC(=O)NS(C)=O)cc(C)c1Oc1ccc(O)cc1.Cc1ccc(CCC(=O)O)c(C)c1Oc1ccc(O)cc1.
What is the InChIKey of ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid?
The InChIKey is FBMZPSARLOURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S.C17H18O4.4C2H6/c1-12-10-14(4-9-17(21)19-24(3)22)11-13(2)18(12)23-16-7-5-15(20)6-8-16;1-11-3-4-13(5-10-16(19)20)12(2)17(11)21-15-8-6-14(18)7-9-15;4*1-2/h5-8,10-11,20H,4,9H2,1-3H3,(H,19,21);3-4,6-9,18H,5,10H2,1-2H3,(H,19,20);4*1-2H3.
What are the key properties of ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid?
ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid has a molecular weight of 754.04 g/mol, XLogP of 11.07, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]-N-methylsulfinylpropanamide;3-[3-(4-hydroxyphenoxy)-2,4-dimethylphenyl]propanoic acid is sourced from PubChem (CID 144504839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).