1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene

C39H63NO5S — CID 143771304

IUPAC1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene
SMILESCC.CC.CC(=O)c1cc(C(C)=O)c(O)cc1O.CCCN(CCC)CCCOc1ccc(CC)c(CC)c1.CCc1cccs1
InChIInChI=1S/C19H33NO.C10H10O4.C6H8S.2C2H6/c1-5-12-20(13-6-2)14-9-15-21-19-11-10-17(7-3)18(8-4)16-19;1-5(11)7-3-8(6(2)12)10(14)4-9(7)13;1-2-6-4-3-5-7-6;2*1-2/h10-11,16H,5-9,12-15H2,1-4H3;3-4,13-14H,1-2H3;3-5H,2H2,1H3;2*1-2H3
InChIKeyFFAZFQYJEDFQCQ-UHFFFAOYSA-N
MW658.00 g/mol
LogP10.57
Rot. Bonds14

About 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene

1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene (PubChem CID 143771304) has the molecular formula C39H63NO5S and a molecular weight of 658.00 g/mol. Its IUPAC name is 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene.

Molecular Properties

Compound Name1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene
PubChem CID143771304
Molecular FormulaC39H63NO5S
Molecular Weight658.00 g/mol
Exact Mass657.44
IUPAC Name1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene
SMILESCC.CC.CC(=O)c1cc(C(C)=O)c(O)cc1O.CCCN(CCC)CCCOc1ccc(CC)c(CC)c1.CCc1cccs1
InChIInChI=1S/C19H33NO.C10H10O4.C6H8S.2C2H6/c1-5-12-20(13-6-2)14-9-15-21-19-11-10-17(7-3)18(8-4)16-19;1-5(11)7-3-8(6(2)12)10(14)4-9(7)13;1-2-6-4-3-5-7-6;2*1-2/h10-11,16H,5-9,12-15H2,1-4H3;3-4,13-14H,1-2H3;3-5H,2H2,1H3;2*1-2H3
InChIKeyFFAZFQYJEDFQCQ-UHFFFAOYSA-N
XLogP10.57
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.00
LogP ≤ 510.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[5-[5-[3-(dipropylamino)propoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxyphenyl]ethanone
CID 143771227
1-[4-[2-(diethylamino)ethoxy]-2-hydroxyphenyl]ethanone
CID 24383
(2-hydroxy-4-propoxyphenyl)-thiophen-2-ylmethanone
CID 5151105
4-butoxy-N-[3-(diethylamino)propyl]-2-hydroxybenzamide
CID 559588
carbonochloridic acid;2-ethylthiophene
CID 88766829
2-[2-(3-ethylphenoxy)ethyl]thiophene
CID 64764928
3-[[7-[3-(dipropylamino)propoxy]-9H-carbazol-2-yl]oxy]-N,N-dipropylpropan-1-amine
CID 57439420
5-(4-acetyl-3-hydroxyphenoxy)pentanenitrile
CID 15747299
ethyl 2-[propyl(thiophen-2-ylmethyl)amino]acetate
CID 62027701
1-[5-(2-thiophen-2-ylethoxy)-2-pyridinyl]ethanone
CID 83119183
5-[5-[2-(dimethylamino)ethoxy]-1,3-dihydroisoindole-2-carbonyl]-2,4-dihydroxy-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 59614009
1-[4-fluoro-2-(2-thiophen-2-ylethoxy)phenyl]ethanone
CID 63774355

Frequently Asked Questions

What is the IUPAC name of 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene?
The IUPAC name of 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene (CID 143771304) is 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene.
What is the SMILES notation for 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene?
The canonical SMILES for 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene is CC.CC.CC(=O)c1cc(C(C)=O)c(O)cc1O.CCCN(CCC)CCCOc1ccc(CC)c(CC)c1.CCc1cccs1.
What is the InChIKey of 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene?
The InChIKey is FFAZFQYJEDFQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO.C10H10O4.C6H8S.2C2H6/c1-5-12-20(13-6-2)14-9-15-21-19-11-10-17(7-3)18(8-4)16-19;1-5(11)7-3-8(6(2)12)10(14)4-9(7)13;1-2-6-4-3-5-7-6;2*1-2/h10-11,16H,5-9,12-15H2,1-4H3;3-4,13-14H,1-2H3;3-5H,2H2,1H3;2*1-2H3.
What are the key properties of 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene?
1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene has a molecular weight of 658.00 g/mol, XLogP of 10.57, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetyl-2,4-dihydroxyphenyl)ethanone;3-(3,4-diethylphenoxy)-N,N-dipropylpropan-1-amine;ethane;2-ethylthiophene is sourced from PubChem (CID 143771304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).