2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene

C17H12Br2OS — CID 107964615

IUPAC2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene
SMILESBrc1cc(C(Br)c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C17H12Br2OS/c18-16-10-13(11-21-16)17(19)12-6-8-15(9-7-12)20-14-4-2-1-3-5-14/h1-11,17H
InChIKeyKYCZEZWERMFEOJ-UHFFFAOYSA-N
MW424.16 g/mol
LogP6.79
Rot. Bonds4

About 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene

2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene (PubChem CID 107964615) has the molecular formula C17H12Br2OS and a molecular weight of 424.16 g/mol. Its IUPAC name is 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene
PubChem CID107964615
Molecular FormulaC17H12Br2OS
Molecular Weight424.16 g/mol
Exact Mass421.90
IUPAC Name2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene
SMILESBrc1cc(C(Br)c2ccc(Oc3ccccc3)cc2)cs1
InChIInChI=1S/C17H12Br2OS/c18-16-10-13(11-21-16)17(19)12-6-8-15(9-7-12)20-14-4-2-1-3-5-14/h1-11,17H
InChIKeyKYCZEZWERMFEOJ-UHFFFAOYSA-N
XLogP6.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.16
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-5-[bromo-(4-phenoxyphenyl)methyl]thiophene
CID 63437888
2-[bromo-(4-phenoxyphenyl)methyl]thiophene
CID 63437846
3-[bromo-(4-phenoxyphenyl)methyl]furan
CID 63437933
3-[bromo-(5-bromothiophen-3-yl)methyl]-9H-carbazole
CID 107964647
2-[bromo-(4-phenoxyphenyl)methyl]-5-methylfuran
CID 63437977
2-bromo-4-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 107964733
1,3,5-tris[4-(4-phenoxyphenoxy)phenoxy]benzene
CID 167430627
1-(2,2-dichloro-1-phenylethyl)-4-phenoxybenzene
CID 151834044
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
1-(1-chloroethyl)-4-phenoxybenzene
CID 18342950
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene?
The IUPAC name of 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene (CID 107964615) is 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene?
The canonical SMILES for 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene is Brc1cc(C(Br)c2ccc(Oc3ccccc3)cc2)cs1.
What is the InChIKey of 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene?
The InChIKey is KYCZEZWERMFEOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Br2OS/c18-16-10-13(11-21-16)17(19)12-6-8-15(9-7-12)20-14-4-2-1-3-5-14/h1-11,17H.
What are the key properties of 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene?
2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene has a molecular weight of 424.16 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[bromo-(4-phenoxyphenyl)methyl]thiophene is sourced from PubChem (CID 107964615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).