1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone

C27H24N2O4S — CID 11496523

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1ccccc1-c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)n1-c1ccc(C)cc1
InChIInChI=1S/C27H24N2O4S/c1-18-7-10-20(11-8-18)29-22(21-5-3-4-6-24(21)31-2)16-28-27(29)34-17-23(30)19-9-12-25-26(15-19)33-14-13-32-25/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyOOCVHHOXEVSCEK-UHFFFAOYSA-N
MW472.57 g/mol
LogP5.60
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 11496523) has the molecular formula C27H24N2O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID11496523
Molecular FormulaC27H24N2O4S
Molecular Weight472.57 g/mol
Exact Mass472.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCOc1ccccc1-c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)n1-c1ccc(C)cc1
InChIInChI=1S/C27H24N2O4S/c1-18-7-10-20(11-8-18)29-22(21-5-3-4-6-24(21)31-2)16-28-27(29)34-17-23(30)19-9-12-25-26(15-19)33-14-13-32-25/h3-12,15-16H,13-14,17H2,1-2H3
InChIKeyOOCVHHOXEVSCEK-UHFFFAOYSA-N
XLogP5.60
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.57
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone (CID 11496523) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone is COc1ccccc1-c1cnc(SCC(=O)c2ccc3c(c2)OCCO3)n1-c1ccc(C)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is OOCVHHOXEVSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S/c1-18-7-10-20(11-8-18)29-22(21-5-3-4-6-24(21)31-2)16-28-27(29)34-17-23(30)19-9-12-25-26(15-19)33-14-13-32-25/h3-12,15-16H,13-14,17H2,1-2H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 472.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-(2-methoxyphenyl)-1-(4-methylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 11496523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).