2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene

C17H17Br2ClO — CID 66050769

IUPAC2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-21-17-6-5-13(10-16(17)19)8-14(11-20)7-12-3-2-4-15(18)9-12/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyXLUZUVTWWWPCRE-UHFFFAOYSA-N
MW432.58 g/mol
LogP5.86
Rot. Bonds6

About 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene

2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene (PubChem CID 66050769) has the molecular formula C17H17Br2ClO and a molecular weight of 432.58 g/mol. Its IUPAC name is 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene.

Molecular Properties

Compound Name2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
PubChem CID66050769
Molecular FormulaC17H17Br2ClO
Molecular Weight432.58 g/mol
Exact Mass429.93
IUPAC Name2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene
SMILESCOc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Br
InChIInChI=1S/C17H17Br2ClO/c1-21-17-6-5-13(10-16(17)19)8-14(11-20)7-12-3-2-4-15(18)9-12/h2-6,9-10,14H,7-8,11H2,1H3
InChIKeyXLUZUVTWWWPCRE-UHFFFAOYSA-N
XLogP5.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.86
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

2-bromo-4-[2-(chloromethyl)-3-(4-fluorophenyl)propyl]-1-methoxybenzene
CID 66035027
2-bromo-4-(3-chloro-2-methylpropyl)-1-methoxybenzene
CID 66035628
2-(2-benzyl-3-chloropropyl)-4-bromo-1-methoxybenzene
CID 66034057
2-benzyl-3-(3-bromo-4-methoxyphenyl)propan-1-ol
CID 66057473
4-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2-fluoro-1-methoxybenzene
CID 66043530
4-bromo-2-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-1-methoxybenzene
CID 66041326
2-bromo-4-[3-chloro-2-(3-chlorophenyl)propyl]-1-methoxybenzene
CID 79432256
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-2-chloro-1-fluorobenzene
CID 103042042
1-(3-bromo-4-methoxyphenyl)-2-(3-bromophenyl)-N-ethylethanamine
CID 63509459
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-[(3-bromophenyl)methyl]-3-(5-chloro-2-methoxyphenyl)propan-1-amine
CID 63496704

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene?
The IUPAC name of 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene (CID 66050769) is 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene.
What is the SMILES notation for 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene?
The canonical SMILES for 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene is COc1ccc(CC(CCl)Cc2cccc(Br)c2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene?
The InChIKey is XLUZUVTWWWPCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO/c1-21-17-6-5-13(10-16(17)19)8-14(11-20)7-12-3-2-4-15(18)9-12/h2-6,9-10,14H,7-8,11H2,1H3.
What are the key properties of 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene?
2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene has a molecular weight of 432.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-[(3-bromophenyl)methyl]-3-chloropropyl]-1-methoxybenzene is sourced from PubChem (CID 66050769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).