2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene

C18H15BrOS — CID 81119082

IUPAC2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15BrOS/c1-20-16-11-12-21-18(16)17(19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12,17H,1H3
InChIKeyZWCZKNUZXJJNOZ-UHFFFAOYSA-N
MW359.29 g/mol
LogP5.91
Rot. Bonds4

About 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene

2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene (PubChem CID 81119082) has the molecular formula C18H15BrOS and a molecular weight of 359.29 g/mol. Its IUPAC name is 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene.

Molecular Properties

Compound Name2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene
PubChem CID81119082
Molecular FormulaC18H15BrOS
Molecular Weight359.29 g/mol
Exact Mass358.00
IUPAC Name2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene
SMILESCOc1ccsc1C(Br)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C18H15BrOS/c1-20-16-11-12-21-18(16)17(19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12,17H,1H3
InChIKeyZWCZKNUZXJJNOZ-UHFFFAOYSA-N
XLogP5.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.29
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene?
The IUPAC name of 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene (CID 81119082) is 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene.
What is the SMILES notation for 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene?
The canonical SMILES for 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene is COc1ccsc1C(Br)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene?
The InChIKey is ZWCZKNUZXJJNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrOS/c1-20-16-11-12-21-18(16)17(19)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-12,17H,1H3.
What are the key properties of 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene?
2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene has a molecular weight of 359.29 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(4-phenylphenyl)methyl]-3-methoxythiophene is sourced from PubChem (CID 81119082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).