2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene

C16H17BrO3 — CID 61095892

IUPAC2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H17BrO3/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyOSFGQFDFCZHTAK-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.20
Rot. Bonds5

About 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene

2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 61095892) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID61095892
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2ccccc2)c(OC)c1
InChIInChI=1S/C16H17BrO3/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3
InChIKeyOSFGQFDFCZHTAK-UHFFFAOYSA-N
XLogP4.20
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
CID 63438924
2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 61096492
1,3,5-trimethoxy-2-[phenoxy(phenyl)methyl]benzene
CID 162411633
1-[bromo(phenyl)methyl]-3-methoxy-5-methylbenzene
CID 58027393
5-[bromo(phenyl)methyl]-1,2,3-trimethoxybenzene
CID 61083701
2-[tert-butylsulfonyl(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 154721041
2-[bromo(phenyl)methyl]-6-methoxynaphthalene
CID 63444351
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
CID 61096894
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
2-(3-hydroxy-1-phenylpropyl)-3,5-dimethoxyphenol
CID 25139966
2-[(2-chlorophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 46896091
1-bromo-N,N-dimethyl-1-(2,4,6-trimethoxyphenyl)methanamine
CID 116915081

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene (CID 61095892) is 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(Br)c2ccccc2)c(OC)c1.
What is the InChIKey of 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is OSFGQFDFCZHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-18-12-9-13(19-2)15(14(10-12)20-3)16(17)11-7-5-4-6-8-11/h4-10,16H,1-3H3.
What are the key properties of 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene?
2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 337.21 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(phenyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 61095892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).