3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one

C23H30O3S — CID 86645771

IUPAC3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2scc(CC(C)C)c2C)cc(C)c1OCC1CO1
InChIInChI=1S/C23H30O3S/c1-14(2)8-19-13-27-23(17(19)5)21(24)7-6-18-9-15(3)22(16(4)10-18)26-12-20-11-25-20/h9-10,13-14,20H,6-8,11-12H2,1-5H3
InChIKeyIOBNGPIWASBWCT-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.46
Rot. Bonds9

About 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one

3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one (PubChem CID 86645771) has the molecular formula C23H30O3S and a molecular weight of 386.56 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one
PubChem CID86645771
Molecular FormulaC23H30O3S
Molecular Weight386.56 g/mol
Exact Mass386.19
IUPAC Name3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one
SMILESCc1cc(CCC(=O)c2scc(CC(C)C)c2C)cc(C)c1OCC1CO1
InChIInChI=1S/C23H30O3S/c1-14(2)8-19-13-27-23(17(19)5)21(24)7-6-18-9-15(3)22(16(4)10-18)26-12-20-11-25-20/h9-10,13-14,20H,6-8,11-12H2,1-5H3
InChIKeyIOBNGPIWASBWCT-UHFFFAOYSA-N
XLogP5.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-amino-2-hydroxypropoxy)-3,5-dimethylphenyl]-1-[3,4-bis(2-methylpropyl)thiophen-2-yl]propan-1-one
CID 59497914
3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[(2S,4R)-3,3,9-trimethyl-8-thiatricyclo[4.3.0.02,4]nona-1(9),6-dien-7-yl]propan-1-one
CID 72793829
[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]methyl prop-2-enoate
CID 19433371
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
3-[4-methoxy-3-(oxiran-2-ylmethoxy)phenyl]-1-(2,4,6-trimethylphenyl)propan-1-one
CID 154399487
3-(2-methylpropyl)-5-(oxiran-2-ylmethoxy)phenol
CID 87904637
3-[4-(2-hydroxypropoxy)-3,5-dimethylphenyl]-1-(3,5,5-trimethyl-6,7-dihydro-4H-2-benzothiophen-1-yl)propan-1-one
CID 11852327
1-methyl-4-propan-2-ylcyclohexane;molecular iodine;bis(2-[(2,4,6-trimethylphenoxy)methyl]oxirane)
CID 159671897
2-[[4-[4-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]methyl]oxirane
CID 87199464
1,3-bis[4-[2-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-2,6-dimethylphenoxy]propan-2-ol
CID 58330220
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
[3,5-dimethyl-4-[(4-propan-2-ylmorpholin-2-yl)methoxy]phenyl]methanol
CID 64534335

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one?
The IUPAC name of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one (CID 86645771) is 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one.
What is the SMILES notation for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one?
The canonical SMILES for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one is Cc1cc(CCC(=O)c2scc(CC(C)C)c2C)cc(C)c1OCC1CO1.
What is the InChIKey of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one?
The InChIKey is IOBNGPIWASBWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O3S/c1-14(2)8-19-13-27-23(17(19)5)21(24)7-6-18-9-15(3)22(16(4)10-18)26-12-20-11-25-20/h9-10,13-14,20H,6-8,11-12H2,1-5H3.
What are the key properties of 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one?
3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one has a molecular weight of 386.56 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-1-[3-methyl-4-(2-methylpropyl)thiophen-2-yl]propan-1-one is sourced from PubChem (CID 86645771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).