1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene

C20H24BrClO2 — CID 140846906

IUPAC1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene
SMILESCc1ccc(OCCCBr)cc1-c1cccc(OCCCCl)c1C
InChIInChI=1S/C20H24BrClO2/c1-15-8-9-17(23-12-4-10-21)14-19(15)18-6-3-7-20(16(18)2)24-13-5-11-22/h3,6-9,14H,4-5,10-13H2,1-2H3
InChIKeyNBTHHTKHBYLKDJ-UHFFFAOYSA-N
MW411.77 g/mol
LogP6.14
Rot. Bonds9

About 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene

1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene (PubChem CID 140846906) has the molecular formula C20H24BrClO2 and a molecular weight of 411.77 g/mol. Its IUPAC name is 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene
PubChem CID140846906
Molecular FormulaC20H24BrClO2
Molecular Weight411.77 g/mol
Exact Mass410.06
IUPAC Name1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene
SMILESCc1ccc(OCCCBr)cc1-c1cccc(OCCCCl)c1C
InChIInChI=1S/C20H24BrClO2/c1-15-8-9-17(23-12-4-10-21)14-19(15)18-6-3-7-20(16(18)2)24-13-5-11-22/h3,6-9,14H,4-5,10-13H2,1-2H3
InChIKeyNBTHHTKHBYLKDJ-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.77
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromopropoxy)-2,3-dimethylbenzene
CID 6483771
1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 134282689
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
1-[4-(3-methoxyphenoxy)butoxy]-2,3-dimethylbenzene
CID 2252067
1,3-dibutoxy-2-methylbenzene
CID 14475066
4-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577
1-(3-bromopropoxy)-2-methyl-3-nitrobenzene
CID 43437961
4-bromo-1-(3-bromopropoxy)-2-(3-chloropropoxy)benzene
CID 134282701
1-[4-(2-chloroethoxy)phenyl]-2,3-dimethylbenzene
CID 82121549

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The IUPAC name of 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene (CID 140846906) is 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene.
What is the SMILES notation for 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The canonical SMILES for 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene is Cc1ccc(OCCCBr)cc1-c1cccc(OCCCCl)c1C.
What is the InChIKey of 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene?
The InChIKey is NBTHHTKHBYLKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrClO2/c1-15-8-9-17(23-12-4-10-21)14-19(15)18-6-3-7-20(16(18)2)24-13-5-11-22/h3,6-9,14H,4-5,10-13H2,1-2H3.
What are the key properties of 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene?
1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene has a molecular weight of 411.77 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromopropoxy)-2-methylphenyl]-3-(3-chloropropoxy)-2-methylbenzene is sourced from PubChem (CID 140846906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).