3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one

C25H28O5S — CID 175559678

IUPAC3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(COC(C)C)c(C)c(OC=C=O)c1C=CC(=O)c1ccc(SC)cc1
InChIInChI=1S/C25H28O5S/c1-16(2)30-15-22-17(3)24(28-5)21(25(18(22)4)29-14-13-26)11-12-23(27)19-7-9-20(31-6)10-8-19/h7-12,14,16H,15H2,1-6H3
InChIKeyDERHPCYMPXOYPJ-UHFFFAOYSA-N
MW440.56 g/mol
LogP5.58
Rot. Bonds10

About 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one

3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 175559678) has the molecular formula C25H28O5S and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID175559678
Molecular FormulaC25H28O5S
Molecular Weight440.56 g/mol
Exact Mass440.17
IUPAC Name3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCOc1c(C)c(COC(C)C)c(C)c(OC=C=O)c1C=CC(=O)c1ccc(SC)cc1
InChIInChI=1S/C25H28O5S/c1-16(2)30-15-22-17(3)24(28-5)21(25(18(22)4)29-14-13-26)11-12-23(27)19-7-9-20(31-6)10-8-19/h7-12,14,16H,15H2,1-6H3
InChIKeyDERHPCYMPXOYPJ-UHFFFAOYSA-N
XLogP5.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.56
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 175559678) is 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one is COc1c(C)c(COC(C)C)c(C)c(OC=C=O)c1C=CC(=O)c1ccc(SC)cc1.
What is the InChIKey of 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is DERHPCYMPXOYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O5S/c1-16(2)30-15-22-17(3)24(28-5)21(25(18(22)4)29-14-13-26)11-12-23(27)19-7-9-20(31-6)10-8-19/h7-12,14,16H,15H2,1-6H3.
What are the key properties of 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one?
3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 440.56 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxy-3,5-dimethyl-6-(2-oxoethenoxy)-4-(propan-2-yloxymethyl)phenyl]-1-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 175559678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).