1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene

C15H12Br2Cl2O — CID 107959022

IUPAC1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
SMILESCCOc1ccc(C(Cl)c2cc(Cl)cc(Br)c2)c(Br)c1
InChIInChI=1S/C15H12Br2Cl2O/c1-2-20-12-3-4-13(14(17)8-12)15(19)9-5-10(16)7-11(18)6-9/h3-8,15H,2H2,1H3
InChIKeyJSVWAGKMMHTBLV-UHFFFAOYSA-N
MW438.97 g/mol
LogP6.59
Rot. Bonds4

About 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene

1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene (PubChem CID 107959022) has the molecular formula C15H12Br2Cl2O and a molecular weight of 438.97 g/mol. Its IUPAC name is 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene.

Molecular Properties

Compound Name1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
PubChem CID107959022
Molecular FormulaC15H12Br2Cl2O
Molecular Weight438.97 g/mol
Exact Mass435.86
IUPAC Name1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene
SMILESCCOc1ccc(C(Cl)c2cc(Cl)cc(Br)c2)c(Br)c1
InChIInChI=1S/C15H12Br2Cl2O/c1-2-20-12-3-4-13(14(17)8-12)15(19)9-5-10(16)7-11(18)6-9/h3-8,15H,2H2,1H3
InChIKeyJSVWAGKMMHTBLV-UHFFFAOYSA-N
XLogP6.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.97
LogP ≤ 56.59
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-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81324400
1-(2-bromo-4-chlorophenyl)-1-(2-bromo-4-ethoxyphenyl)-N-methylmethanamine
CID 107987565
N-[(3-bromo-5-chlorophenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107946517
2-bromo-1-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-3-methylbenzene
CID 107983600
2-bromo-1-[bromo-(3-chloro-4-fluorophenyl)methyl]-4-ethoxybenzene
CID 82879565
1-[bromo-(2-bromo-4-ethoxyphenyl)methyl]-4-chloro-2,5-difluorobenzene
CID 82772679
(3-bromo-4-chlorophenyl)-(2-bromo-4-ethoxyphenyl)methanamine
CID 107998834
1-bromo-3-chloro-5-[chloro-(5-fluoro-2-methoxyphenyl)methyl]benzene
CID 114020376
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chlorobenzene
CID 107955839
(2-bromo-4-ethoxyphenyl)-(5-chloro-2-methylphenyl)methanol
CID 82890859
1-[bromo-(4-ethoxyphenyl)methyl]-3,5-dichlorobenzene
CID 55199898
N-[(3-bromo-5-chlorophenyl)-(4-methoxy-2-methylphenyl)methyl]ethanamine
CID 107945309

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene?
The IUPAC name of 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene (CID 107959022) is 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene.
What is the SMILES notation for 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene?
The canonical SMILES for 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene is CCOc1ccc(C(Cl)c2cc(Cl)cc(Br)c2)c(Br)c1.
What is the InChIKey of 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene?
The InChIKey is JSVWAGKMMHTBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2Cl2O/c1-2-20-12-3-4-13(14(17)8-12)15(19)9-5-10(16)7-11(18)6-9/h3-8,15H,2H2,1H3.
What are the key properties of 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene?
1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene has a molecular weight of 438.97 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[(2-bromo-4-ethoxyphenyl)-chloromethyl]-5-chlorobenzene is sourced from PubChem (CID 107959022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).