5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

C30H24F3N3O5S — CID 90446990

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C30H24F3N3O5S/c1-17-34-27(30(31,32)33)16-36(17)24-9-7-20(19-5-4-6-22(13-19)42(3,37)38)14-23(24)28-29(41-18(2)35-28)21-8-10-25-26(15-21)40-12-11-39-25/h4-10,13-16H,11-12H2,1-3H3
InChIKeyNEAGCWUMJZXRRI-UHFFFAOYSA-N
MW595.60 g/mol
LogP6.67
Rot. Bonds5

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (PubChem CID 90446990) has the molecular formula C30H24F3N3O5S and a molecular weight of 595.60 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
PubChem CID90446990
Molecular FormulaC30H24F3N3O5S
Molecular Weight595.60 g/mol
Exact Mass595.14
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole
SMILESCc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C30H24F3N3O5S/c1-17-34-27(30(31,32)33)16-36(17)24-9-7-20(19-5-4-6-22(13-19)42(3,37)38)14-23(24)28-29(41-18(2)35-28)21-8-10-25-26(15-21)40-12-11-39-25/h4-10,13-16H,11-12H2,1-3H3
InChIKeyNEAGCWUMJZXRRI-UHFFFAOYSA-N
XLogP6.67
TPSA96.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.60
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole (CID 90446990) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is Cc1nc(-c2cc(-c3cccc(S(C)(=O)=O)c3)ccc2-n2cc(C(F)(F)F)nc2C)c(-c2ccc3c(c2)OCCO3)o1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
The InChIKey is NEAGCWUMJZXRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3O5S/c1-17-34-27(30(31,32)33)16-36(17)24-9-7-20(19-5-4-6-22(13-19)42(3,37)38)14-23(24)28-29(41-18(2)35-28)21-8-10-25-26(15-21)40-12-11-39-25/h4-10,13-16H,11-12H2,1-3H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole has a molecular weight of 595.60 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-1,3-oxazole is sourced from PubChem (CID 90446990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).