2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide

C24H27NO5S — CID 167184583

IUPAC2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide
SMILESCSc1ccc(C2(/C=C/c3cc(C)c(OC(C)(C)C(=O)N=O)c(C)c3)OCCO2)cc1
InChIInChI=1S/C24H27NO5S/c1-16-14-18(15-17(2)21(16)30-23(3,4)22(26)25-27)10-11-24(28-12-13-29-24)19-6-8-20(31-5)9-7-19/h6-11,14-15H,12-13H2,1-5H3/b11-10+
InChIKeyNOKPRIXTJXRJDW-ZHACJKMWSA-N
MW441.55 g/mol
LogP5.39
Rot. Bonds7

About 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide

2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide (PubChem CID 167184583) has the molecular formula C24H27NO5S and a molecular weight of 441.55 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide
PubChem CID167184583
Molecular FormulaC24H27NO5S
Molecular Weight441.55 g/mol
Exact Mass441.16
IUPAC Name2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide
SMILESCSc1ccc(C2(/C=C/c3cc(C)c(OC(C)(C)C(=O)N=O)c(C)c3)OCCO2)cc1
InChIInChI=1S/C24H27NO5S/c1-16-14-18(15-17(2)21(16)30-23(3,4)22(26)25-27)10-11-24(28-12-13-29-24)19-6-8-20(31-5)9-7-19/h6-11,14-15H,12-13H2,1-5H3/b11-10+
InChIKeyNOKPRIXTJXRJDW-ZHACJKMWSA-N
XLogP5.39
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide?
The IUPAC name of 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide (CID 167184583) is 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide.
What is the SMILES notation for 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide?
The canonical SMILES for 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide is CSc1ccc(C2(/C=C/c3cc(C)c(OC(C)(C)C(=O)N=O)c(C)c3)OCCO2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide?
The InChIKey is NOKPRIXTJXRJDW-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27NO5S/c1-16-14-18(15-17(2)21(16)30-23(3,4)22(26)25-27)10-11-24(28-12-13-29-24)19-6-8-20(31-5)9-7-19/h6-11,14-15H,12-13H2,1-5H3/b11-10+.
What are the key properties of 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide?
2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide has a molecular weight of 441.55 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[(E)-2-[2-(4-methylsulfanylphenyl)-1,3-dioxolan-2-yl]ethenyl]phenoxy]-2-methyl-N-oxopropanamide is sourced from PubChem (CID 167184583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).