1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene

C18H21ClO — CID 70494142

IUPAC1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(C)cccc1OCCCCCl
InChIInChI=1S/C18H21ClO/c1-14-8-3-4-10-16(14)18-15(2)9-7-11-17(18)20-13-6-5-12-19/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeySEYUTIMHVBHJET-UHFFFAOYSA-N
MW288.82 g/mol
LogP5.37
Rot. Bonds6

About 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene

1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene (PubChem CID 70494142) has the molecular formula C18H21ClO and a molecular weight of 288.82 g/mol. Its IUPAC name is 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene.

Molecular Properties

Compound Name1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
PubChem CID70494142
Molecular FormulaC18H21ClO
Molecular Weight288.82 g/mol
Exact Mass288.13
IUPAC Name1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene
SMILESCc1ccccc1-c1c(C)cccc1OCCCCCl
InChIInChI=1S/C18H21ClO/c1-14-8-3-4-10-16(14)18-15(2)9-7-11-17(18)20-13-6-5-12-19/h3-4,7-11H,5-6,12-13H2,1-2H3
InChIKeySEYUTIMHVBHJET-UHFFFAOYSA-N
XLogP5.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.82
LogP ≤ 55.37
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

1-(5-chloropentoxy)-3-ethyl-2-(2-ethylphenyl)benzene
CID 70495337
1-(4-chlorobutoxy)-3-(2-methylphenyl)benzene
CID 21281277
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-(8-chlorooctoxy)-2-phenylbenzene
CID 70493005
1-(6-chlorohexoxy)-2-propoxybenzene
CID 63499119
1-(2-chloroethoxy)-2,3-dimethylbenzene
CID 15086422
2-chloro-1-(8-chlorooctoxy)-4-methyl-3-phenylbenzene
CID 21281221
1-chloro-2-(2-methylphenyl)-3-prop-2-enoxybenzene
CID 69117900
1-[2-chloro-3-(3-chloropropoxy)phenyl]-3-(3-chloropropoxy)-2-methylbenzene
CID 134282689
[3-methyl-2-(2-methylphenyl)phenyl] hydrogen carbonate
CID 151328847
1-(4-chlorobutoxy)-2-prop-1-enylbenzene
CID 76919134

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene?
The IUPAC name of 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene (CID 70494142) is 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene.
What is the SMILES notation for 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene?
The canonical SMILES for 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene is Cc1ccccc1-c1c(C)cccc1OCCCCCl.
What is the InChIKey of 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene?
The InChIKey is SEYUTIMHVBHJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO/c1-14-8-3-4-10-16(14)18-15(2)9-7-11-17(18)20-13-6-5-12-19/h3-4,7-11H,5-6,12-13H2,1-2H3.
What are the key properties of 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene?
1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene has a molecular weight of 288.82 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobutoxy)-3-methyl-2-(2-methylphenyl)benzene is sourced from PubChem (CID 70494142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).