2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

C53H60N4O2S2 — CID 160643948

IUPAC2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyRJNPTLWQNRRPEG-UHFFFAOYSA-N
MW849.22 g/mol
LogP15.13
Rot. Bonds6

About 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene

2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (PubChem CID 160643948) has the molecular formula C53H60N4O2S2 and a molecular weight of 849.22 g/mol. Its IUPAC name is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.

Molecular Properties

Compound Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
PubChem CID160643948
Molecular FormulaC53H60N4O2S2
Molecular Weight849.22 g/mol
Exact Mass848.42
IUPAC Name2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene
SMILESCc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1
InChIInChI=1S/C29H28O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-4H,1-2H3;2*3-4H,1-2H3
InChIKeyRJNPTLWQNRRPEG-UHFFFAOYSA-N
XLogP15.13
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.22
LogP ≤ 515.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The IUPAC name of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene (CID 160643948) is 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene.
What is the SMILES notation for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The canonical SMILES for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is Cc1ccc(C)s1.Cc1ccc(Oc2ccc(C(C)(C)c3ccc(Oc4ccc(C)cc4)cc3)cc2)cc1.Cc1cnc(C)cn1.Cc1cncc(C)n1.Cc1csc(C)c1.
What is the InChIKey of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
The InChIKey is RJNPTLWQNRRPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O2.2C6H8N2.2C6H8S/c1-21-5-13-25(14-6-21)30-27-17-9-23(10-18-27)29(3,4)24-11-19-28(20-12-24)31-26-15-7-22(2)8-16-26;1-5-3-8-6(2)4-7-5;1-5-3-7-4-6(2)8-5;1-5-3-6(2)7-4-5;1-5-3-4-6(2)7-5/h5-20H,1-4H3;2*3-4H,1-2H3;2*3-4H,1-2H3.
What are the key properties of 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene?
2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene has a molecular weight of 849.22 g/mol, XLogP of 15.13, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylpyrazine;2,6-dimethylpyrazine;2,4-dimethylthiophene;2,5-dimethylthiophene;1-methyl-4-[4-[2-[4-(4-methylphenoxy)phenyl]propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 160643948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).