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

C16H16Br2O3 — CID 63438924

IUPAC2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C16H16Br2O3/c1-19-12-8-13(20-2)15(14(9-12)21-3)16(18)10-5-4-6-11(17)7-10/h4-9,16H,1-3H3
InChIKeyRPZITBDSBGNRCO-UHFFFAOYSA-N
MW416.11 g/mol
LogP4.96
Rot. Bonds5

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

2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene (PubChem CID 63438924) has the molecular formula C16H16Br2O3 and a molecular weight of 416.11 g/mol. Its IUPAC name is 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene.

Molecular Properties

Compound Name2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
PubChem CID63438924
Molecular FormulaC16H16Br2O3
Molecular Weight416.11 g/mol
Exact Mass413.95
IUPAC Name2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene
SMILESCOc1cc(OC)c(C(Br)c2cccc(Br)c2)c(OC)c1
InChIInChI=1S/C16H16Br2O3/c1-19-12-8-13(20-2)15(14(9-12)21-3)16(18)10-5-4-6-11(17)7-10/h4-9,16H,1-3H3
InChIKeyRPZITBDSBGNRCO-UHFFFAOYSA-N
XLogP4.96
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 54.96
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(phenyl)methyl]-1,3,5-trimethoxybenzene
CID 61095892
(S)-(3-bromophenyl)-(4-methoxyphenyl)methanol
CID 93325981
2-[(4-bromophenyl)-(2,4,6-trimethoxyphenyl)methyl]-1,3,5-trimethoxybenzene
CID 56602246
2-[bromo-(2-methylphenyl)methyl]-1,3,5-trimethoxybenzene
CID 61096492
1-bromo-5-[bromo-(3-bromophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432224
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726
2-[bromo-(3-fluorophenyl)methyl]-1,3-difluoro-5-methoxybenzene
CID 63435031
1-(3-bromophenyl)-1-(2,6-dimethoxyphenyl)-N-methylmethanamine
CID 116810308
1-bromo-5-[bromo-(3-bromophenyl)methyl]-2-fluoro-4-methoxybenzene
CID 103396388
(3-bromophenyl)-(2-methoxy-4,6-dimethylphenyl)methanol
CID 106679553
1-bromo-3-[1-bromo-2-(2-methoxyphenyl)ethyl]benzene
CID 55225417
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene?
The IUPAC name of 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene (CID 63438924) is 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene.
What is the SMILES notation for 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene?
The canonical SMILES for 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene is COc1cc(OC)c(C(Br)c2cccc(Br)c2)c(OC)c1.
What is the InChIKey of 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene?
The InChIKey is RPZITBDSBGNRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2O3/c1-19-12-8-13(20-2)15(14(9-12)21-3)16(18)10-5-4-6-11(17)7-10/h4-9,16H,1-3H3.
What are the key properties of 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene?
2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene has a molecular weight of 416.11 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromophenyl)methyl]-1,3,5-trimethoxybenzene is sourced from PubChem (CID 63438924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).