3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one

C23H28O3S — CID 169425964

IUPAC3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
SMILESCSc1ccc(C(O)C=Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C23H28O3S/c1-15-13-18(14-16(2)22(15)26-23(4,5)17(3)24)7-12-21(25)19-8-10-20(27-6)11-9-19/h7-14,21,25H,1-6H3
InChIKeyIFAKWMATIKULTO-UHFFFAOYSA-N
MW384.54 g/mol
LogP5.52
Rot. Bonds7

About 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one

3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one (PubChem CID 169425964) has the molecular formula C23H28O3S and a molecular weight of 384.54 g/mol. Its IUPAC name is 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
PubChem CID169425964
Molecular FormulaC23H28O3S
Molecular Weight384.54 g/mol
Exact Mass384.18
IUPAC Name3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one
SMILESCSc1ccc(C(O)C=Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1
InChIInChI=1S/C23H28O3S/c1-15-13-18(14-16(2)22(15)26-23(4,5)17(3)24)7-12-21(25)19-8-10-20(27-6)11-9-19/h7-14,21,25H,1-6H3
InChIKeyIFAKWMATIKULTO-UHFFFAOYSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,6-dimethyl-4-[(E)-3-(4-methylsulfanylphenyl)but-1-enyl]phenoxy]-2-methylpropanoic acid
CID 166766366
2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide
CID 167184583
2-[2,6-dimethyl-4-[3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138648565
2-[2,6-dimethyl-4-[(2S,3R)-3-methyl-4-(4-methylsulfanylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649140
2-[2,6-dimethyl-4-[(2R,3R)-3-(4-methylsulfanylbenzoyl)pentan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649147
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607240
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-propan-2-yloxypropyl]phenoxy]-2-methylpropanoic acid
CID 24781285
2-[2,6-dimethyl-4-[(E)-3-(6-methylsulfanyl-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146607234
2-[2,6-dimethyl-4-[(3S,4S)-4-(4-methylsulfanylbenzoyl)hexan-3-yl]phenoxy]-2-methylpropanoic acid
CID 138649224
2-[2,6-dimethyl-4-[3-(4-methylsulfanylphenyl)-3-phenylmethoxypropyl]phenoxy]-2-methylpropanoic acid
CID 24780973
2-[2,6-dimethyl-4-[3-(4-methylsulfanyl-1-benzofuran-2-yl)-3-oxoprop-1-enyl]phenoxy]-2-methylpropanoic acid
CID 146562692
tert-butyl 2-[2,6-dimethyl-4-[1-methyl-4-(4-methylsulfanylbenzoyl)pyrrolidin-3-yl]phenoxy]-2-methylpropanoate
CID 145439770

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The IUPAC name of 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one (CID 169425964) is 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one.
What is the SMILES notation for 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The canonical SMILES for 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one is CSc1ccc(C(O)C=Cc2cc(C)c(OC(C)(C)C(C)=O)c(C)c2)cc1.
What is the InChIKey of 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
The InChIKey is IFAKWMATIKULTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O3S/c1-15-13-18(14-16(2)22(15)26-23(4,5)17(3)24)7-12-21(25)19-8-10-20(27-6)11-9-19/h7-14,21,25H,1-6H3.
What are the key properties of 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one?
3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one has a molecular weight of 384.54 g/mol, XLogP of 5.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-hydroxy-3-(4-methylsulfanylphenyl)prop-1-enyl]-2,6-dimethylphenoxy]-3-methylbutan-2-one is sourced from PubChem (CID 169425964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).