2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene

C23H25BrOS — CID 70870426

IUPAC2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene
SMILESCCCCOc1c(Br)cc(Cc2cc3ccccc3s2)c2c1CCCC2
InChIInChI=1S/C23H25BrOS/c1-2-3-12-25-23-20-10-6-5-9-19(20)17(15-21(23)24)14-18-13-16-8-4-7-11-22(16)26-18/h4,7-8,11,13,15H,2-3,5-6,9-10,12,14H2,1H3
InChIKeyKEXZVTLWZXHFMG-UHFFFAOYSA-N
MW429.42 g/mol
LogP7.31
Rot. Bonds6

About 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene

2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene (PubChem CID 70870426) has the molecular formula C23H25BrOS and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene
PubChem CID70870426
Molecular FormulaC23H25BrOS
Molecular Weight429.42 g/mol
Exact Mass428.08
IUPAC Name2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene
SMILESCCCCOc1c(Br)cc(Cc2cc3ccccc3s2)c2c1CCCC2
InChIInChI=1S/C23H25BrOS/c1-2-3-12-25-23-20-10-6-5-9-19(20)17(15-21(23)24)14-18-13-16-8-4-7-11-22(16)26-18/h4,7-8,11,13,15H,2-3,5-6,9-10,12,14H2,1H3
InChIKeyKEXZVTLWZXHFMG-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene?
The IUPAC name of 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene (CID 70870426) is 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene is CCCCOc1c(Br)cc(Cc2cc3ccccc3s2)c2c1CCCC2.
What is the InChIKey of 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene?
The InChIKey is KEXZVTLWZXHFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrOS/c1-2-3-12-25-23-20-10-6-5-9-19(20)17(15-21(23)24)14-18-13-16-8-4-7-11-22(16)26-18/h4,7-8,11,13,15H,2-3,5-6,9-10,12,14H2,1H3.
What are the key properties of 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene?
2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene has a molecular weight of 429.42 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-butoxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-benzothiophene is sourced from PubChem (CID 70870426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).