1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene

C15H12Br2Cl2O — CID 63430608

IUPAC1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C15H12Br2Cl2O/c1-20-15-12(7-11(18)8-13(15)17)14(19)6-9-2-4-10(16)5-3-9/h2-5,7-8,14H,6H2,1H3
InChIKeyPWWBYXJIPVRWHD-UHFFFAOYSA-N
MW438.97 g/mol
LogP6.40
Rot. Bonds4

About 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene

1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene (PubChem CID 63430608) has the molecular formula C15H12Br2Cl2O and a molecular weight of 438.97 g/mol. Its IUPAC name is 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene.

Molecular Properties

Compound Name1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene
PubChem CID63430608
Molecular FormulaC15H12Br2Cl2O
Molecular Weight438.97 g/mol
Exact Mass435.86
IUPAC Name1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(Br)cc1
InChIInChI=1S/C15H12Br2Cl2O/c1-20-15-12(7-11(18)8-13(15)17)14(19)6-9-2-4-10(16)5-3-9/h2-5,7-8,14H,6H2,1H3
InChIKeyPWWBYXJIPVRWHD-UHFFFAOYSA-N
XLogP6.40
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 ≤ 56.40
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-bromo-5-chloro-3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methoxybenzene
CID 63431203
1-bromo-3-[(4-bromophenyl)-chloromethyl]-5-chloro-2-methoxybenzene
CID 63430739
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
1-bromo-5-chloro-3-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-2-methoxybenzene
CID 63430919
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-phenylethanamine
CID 43197324
2-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-1-methylbenzene
CID 82891112
4-bromo-2-[1-chloro-2-(4-chlorophenyl)ethyl]-1-methoxybenzene
CID 63427444
1-(3-bromo-5-chloro-2-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanol
CID 63428538
(3-bromo-5-chloro-2-methoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107955298
1-bromo-3-[bromo-(4-bromo-2-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435954
2-[(3-bromo-5-chloro-2-methoxyphenyl)-chloromethyl]-5-ethylthiophene
CID 63430917
1-bromo-5-chloro-3-[chloro-(2-methoxy-5-methylphenyl)methyl]-2-methoxybenzene
CID 63431157

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene?
The IUPAC name of 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene (CID 63430608) is 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene.
What is the SMILES notation for 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene?
The canonical SMILES for 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene is COc1c(Br)cc(Cl)cc1C(Cl)Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene?
The InChIKey is PWWBYXJIPVRWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2Cl2O/c1-20-15-12(7-11(18)8-13(15)17)14(19)6-9-2-4-10(16)5-3-9/h2-5,7-8,14H,6H2,1H3.
What are the key properties of 1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene?
1-bromo-3-[2-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene has a molecular weight of 438.97 g/mol, XLogP of 6.40, 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-(4-bromophenyl)-1-chloroethyl]-5-chloro-2-methoxybenzene is sourced from PubChem (CID 63430608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).