2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene

C29H24O2S — CID 156602574

IUPAC2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene
SMILESCOc1cccc(-c2sc3ccccc3c2-c2ccc(OCc3ccc(C)cc3)cc2)c1
InChIInChI=1S/C29H24O2S/c1-20-10-12-21(13-11-20)19-31-24-16-14-22(15-17-24)28-26-8-3-4-9-27(26)32-29(28)23-6-5-7-25(18-23)30-2/h3-18H,19H2,1-2H3
InChIKeyVZORFUAKAGGEPU-UHFFFAOYSA-N
MW436.58 g/mol
LogP8.13
Rot. Bonds6

About 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene

2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene (PubChem CID 156602574) has the molecular formula C29H24O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene
PubChem CID156602574
Molecular FormulaC29H24O2S
Molecular Weight436.58 g/mol
Exact Mass436.15
IUPAC Name2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene
SMILESCOc1cccc(-c2sc3ccccc3c2-c2ccc(OCc3ccc(C)cc3)cc2)c1
InChIInChI=1S/C29H24O2S/c1-20-10-12-21(13-11-20)19-31-24-16-14-22(15-17-24)28-26-8-3-4-9-27(26)32-29(28)23-6-5-7-25(18-23)30-2/h3-18H,19H2,1-2H3
InChIKeyVZORFUAKAGGEPU-UHFFFAOYSA-N
XLogP8.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene?
The IUPAC name of 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene (CID 156602574) is 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene.
What is the SMILES notation for 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene?
The canonical SMILES for 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene is COc1cccc(-c2sc3ccccc3c2-c2ccc(OCc3ccc(C)cc3)cc2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene?
The InChIKey is VZORFUAKAGGEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O2S/c1-20-10-12-21(13-11-20)19-31-24-16-14-22(15-17-24)28-26-8-3-4-9-27(26)32-29(28)23-6-5-7-25(18-23)30-2/h3-18H,19H2,1-2H3.
What are the key properties of 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene?
2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene has a molecular weight of 436.58 g/mol, XLogP of 8.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-3-[4-[(4-methylphenyl)methoxy]phenyl]-1-benzothiophene is sourced from PubChem (CID 156602574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).