2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene

C21H26Cl2O — CID 21281221

IUPAC2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene
SMILESCc1ccc(OCCCCCCCCCl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C21H26Cl2O/c1-17-13-14-19(24-16-10-5-3-2-4-9-15-22)21(23)20(17)18-11-7-6-8-12-18/h6-8,11-14H,2-5,9-10,15-16H2,1H3
InChIKeyMUGVRMUQTQUUBC-UHFFFAOYSA-N
MW365.34 g/mol
LogP7.27
Rot. Bonds10

About 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene

2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene (PubChem CID 21281221) has the molecular formula C21H26Cl2O and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene.

Molecular Properties

Compound Name2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene
PubChem CID21281221
Molecular FormulaC21H26Cl2O
Molecular Weight365.34 g/mol
Exact Mass364.14
IUPAC Name2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene
SMILESCc1ccc(OCCCCCCCCCl)c(Cl)c1-c1ccccc1
InChIInChI=1S/C21H26Cl2O/c1-17-13-14-19(24-16-10-5-3-2-4-9-15-22)21(23)20(17)18-11-7-6-8-12-18/h6-8,11-14H,2-5,9-10,15-16H2,1H3
InChIKeyMUGVRMUQTQUUBC-UHFFFAOYSA-N
XLogP7.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.34
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
CID 70494142
4-chloro-1-(4-chlorobutoxy)-2-methylbenzene
CID 12928638
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
1-ethoxy-3-hexoxy-2-phenylbenzene
CID 141138385
4-bromo-1-(6-chlorohexoxy)-2-methylbenzene
CID 63498941
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
2-(6-chlorohexoxy)-4-fluoro-1-methylbenzene
CID 102981403

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene?
The IUPAC name of 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene (CID 21281221) is 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene.
What is the SMILES notation for 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene?
The canonical SMILES for 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene is Cc1ccc(OCCCCCCCCCl)c(Cl)c1-c1ccccc1.
What is the InChIKey of 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene?
The InChIKey is MUGVRMUQTQUUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl2O/c1-17-13-14-19(24-16-10-5-3-2-4-9-15-22)21(23)20(17)18-11-7-6-8-12-18/h6-8,11-14H,2-5,9-10,15-16H2,1H3.
What are the key properties of 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene?
2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene has a molecular weight of 365.34 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene is sourced from PubChem (CID 21281221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).