1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone

C26H36O4S — CID 59434159

IUPAC1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCSc2ccc(C(C)=O)c(O)c2CCC)ccc(C(C)O)c1C
InChIInChI=1S/C26H36O4S/c1-6-9-21-17(3)20(18(4)27)11-13-24(21)30-15-8-16-31-25-14-12-22(19(5)28)26(29)23(25)10-7-2/h11-14,18,27,29H,6-10,15-16H2,1-5H3
InChIKeyDAEXXUPCHZWMBZ-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.42
Rot. Bonds12

About 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone (PubChem CID 59434159) has the molecular formula C26H36O4S and a molecular weight of 444.64 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
PubChem CID59434159
Molecular FormulaC26H36O4S
Molecular Weight444.64 g/mol
Exact Mass444.23
IUPAC Name1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCSc2ccc(C(C)=O)c(O)c2CCC)ccc(C(C)O)c1C
InChIInChI=1S/C26H36O4S/c1-6-9-21-17(3)20(18(4)27)11-13-24(21)30-15-8-16-31-25-14-12-22(19(5)28)26(29)23(25)10-7-2/h11-14,18,27,29H,6-10,15-16H2,1-5H3
InChIKeyDAEXXUPCHZWMBZ-UHFFFAOYSA-N
XLogP6.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(1-hydroxyethyl)-3-[3-(3-hydroxy-4-methyl-2-propylphenyl)sulfanylpropoxy]-2-propylphenoxy]butanoic acid
CID 126669637
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylethoxy]-2-propylphenoxy]butanoate
CID 15712393
CID 70473396
CID 70473396
3-[4-[3-(4-acetyl-3-hydroxy-2-propylphenyl)sulfanylpropoxy]phenyl]propanoic acid
CID 70500994
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
sodium 4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propylsulfanyl]-3-fluorophenyl]-4-hydroxy-3,3-dimethylbutanoate
CID 67916628
1-[2-hydroxy-3-propyl-4-[3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)sulfanyl]propoxy]phenyl]ethanone
CID 14723563
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
1-[2-hydroxy-3-propyl-4-[3-[4-(2H-tetrazol-5-yl)phenyl]sulfanylpropylsulfanyl]phenyl]ethanone
CID 13295530
1-(4-hexan-3-yloxy-2-hydroxy-3-propylphenyl)ethanone
CID 57258808

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone (CID 59434159) is 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone is CCCc1c(OCCCSc2ccc(C(C)=O)c(O)c2CCC)ccc(C(C)O)c1C.
What is the InChIKey of 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone?
The InChIKey is DAEXXUPCHZWMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4S/c1-6-9-21-17(3)20(18(4)27)11-13-24(21)30-15-8-16-31-25-14-12-22(19(5)28)26(29)23(25)10-7-2/h11-14,18,27,29H,6-10,15-16H2,1-5H3.
What are the key properties of 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone has a molecular weight of 444.64 g/mol, XLogP of 6.42, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-[4-(1-hydroxyethyl)-3-methyl-2-propylphenoxy]propylsulfanyl]-3-propylphenyl]ethanone is sourced from PubChem (CID 59434159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).