1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene

C16H14Br2Cl2O — CID 107983627

IUPAC1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene
SMILESCCOc1cc(Cl)c(C(Br)c2cccc(C)c2Br)cc1Cl
InChIInChI=1S/C16H14Br2Cl2O/c1-3-21-14-8-12(19)11(7-13(14)20)16(18)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3
InChIKeyYNRYZSMZCDHIIL-UHFFFAOYSA-N
MW453.00 g/mol
LogP6.95
Rot. Bonds4

About 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene

1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene (PubChem CID 107983627) has the molecular formula C16H14Br2Cl2O and a molecular weight of 453.00 g/mol. Its IUPAC name is 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene.

Molecular Properties

Compound Name1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene
PubChem CID107983627
Molecular FormulaC16H14Br2Cl2O
Molecular Weight453.00 g/mol
Exact Mass449.88
IUPAC Name1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene
SMILESCCOc1cc(Cl)c(C(Br)c2cccc(C)c2Br)cc1Cl
InChIInChI=1S/C16H14Br2Cl2O/c1-3-21-14-8-12(19)11(7-13(14)20)16(18)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3
InChIKeyYNRYZSMZCDHIIL-UHFFFAOYSA-N
XLogP6.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.00
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-bromo-3-methylphenyl)-chloromethyl]-2,5-dichloro-4-ethoxybenzene
CID 107983624
1-(2-bromo-3-methylphenyl)-1-(2,5-dichloro-4-methoxyphenyl)-N-methylmethanamine
CID 107982118
1-(1-bromo-2,2-difluoroethyl)-2,5-dichloro-4-ethoxybenzene
CID 103514645
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
1-[bromo-(2,3-dimethylphenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113319692
2-bromo-1-[bromo-(4-methoxy-3-methylphenyl)methyl]-3-methylbenzene
CID 114023996
1,4-dichloro-2-[chloro-(2-chloro-4-methylphenyl)methyl]-5-ethoxybenzene
CID 106863254
1-[(3-bromo-4-ethoxyphenyl)-chloromethyl]-2-chloro-3-methylbenzene
CID 104661490
2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983600
3-[bromo-(2-bromo-3-methylphenyl)methyl]-1,2,4,5-tetramethylbenzene
CID 107983519
1-[bromo-(3-bromo-2-chlorophenyl)methyl]-2-chloro-4,5-dimethylbenzene
CID 113403111
1-[bromo-(2-fluoro-3-methylphenyl)methyl]-2-chloro-4,5-difluorobenzene
CID 107477536

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene?
The IUPAC name of 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene (CID 107983627) is 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene.
What is the SMILES notation for 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene?
The canonical SMILES for 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene is CCOc1cc(Cl)c(C(Br)c2cccc(C)c2Br)cc1Cl.
What is the InChIKey of 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene?
The InChIKey is YNRYZSMZCDHIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2Cl2O/c1-3-21-14-8-12(19)11(7-13(14)20)16(18)10-6-4-5-9(2)15(10)17/h4-8,16H,3H2,1-2H3.
What are the key properties of 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene?
1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene has a molecular weight of 453.00 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(2-bromo-3-methylphenyl)methyl]-2,5-dichloro-4-ethoxybenzene is sourced from PubChem (CID 107983627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).