1-chloro-4-(5-chloropentoxy)-2-methylbenzene

C12H16Cl2O — CID 43168547

IUPAC1-chloro-4-(5-chloropentoxy)-2-methylbenzene
SMILESCc1cc(OCCCCCCl)ccc1Cl
InChIInChI=1S/C12H16Cl2O/c1-10-9-11(5-6-12(10)14)15-8-4-2-3-7-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNIPFSAIYVYSSLY-UHFFFAOYSA-N
MW247.16 g/mol
LogP4.44
Rot. Bonds6

About 1-chloro-4-(5-chloropentoxy)-2-methylbenzene

1-chloro-4-(5-chloropentoxy)-2-methylbenzene (PubChem CID 43168547) has the molecular formula C12H16Cl2O and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-chloro-4-(5-chloropentoxy)-2-methylbenzene.

Molecular Properties

Compound Name1-chloro-4-(5-chloropentoxy)-2-methylbenzene
PubChem CID43168547
Molecular FormulaC12H16Cl2O
Molecular Weight247.16 g/mol
Exact Mass246.06
IUPAC Name1-chloro-4-(5-chloropentoxy)-2-methylbenzene
SMILESCc1cc(OCCCCCCl)ccc1Cl
InChIInChI=1S/C12H16Cl2O/c1-10-9-11(5-6-12(10)14)15-8-4-2-3-7-13/h5-6,9H,2-4,7-8H2,1H3
InChIKeyNIPFSAIYVYSSLY-UHFFFAOYSA-N
XLogP4.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 54.44
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

4-[2-(4-chloro-3-methylphenoxy)ethoxy]-2-methylaniline
CID 39399817
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
4-[3-(4-chloro-3-methylphenoxy)propoxy]benzonitrile
CID 43289616
1-[4-(4-chloro-3-methylphenoxy)butyl]piperidin-1-ium
CID 2262981
4-(6-chlorohexoxy)-2-methyl-1-phenylbenzene
CID 21281407
2-(4-chloro-3-methylphenoxy)ethyl-diethylazanium
CID 6940496
(3S)-1-amino-6-(4-chloro-3-methylphenoxy)hexan-3-ol;hydrochloride
CID 68628163
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1-chloro-4-[4-(4-chloro-3-methylphenoxy)but-2-enoxy]-2-methylbenzene
CID 3397879
5-(4-chlorobutoxy)-1,3-dimethyl-2-phenylbenzene
CID 21281265
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
5-(4-chlorobutoxy)-2-(2,6-dimethylphenyl)-1,3-dimethylbenzene
CID 21281297

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(5-chloropentoxy)-2-methylbenzene?
The IUPAC name of 1-chloro-4-(5-chloropentoxy)-2-methylbenzene (CID 43168547) is 1-chloro-4-(5-chloropentoxy)-2-methylbenzene.
What is the SMILES notation for 1-chloro-4-(5-chloropentoxy)-2-methylbenzene?
The canonical SMILES for 1-chloro-4-(5-chloropentoxy)-2-methylbenzene is Cc1cc(OCCCCCCl)ccc1Cl.
What is the InChIKey of 1-chloro-4-(5-chloropentoxy)-2-methylbenzene?
The InChIKey is NIPFSAIYVYSSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2O/c1-10-9-11(5-6-12(10)14)15-8-4-2-3-7-13/h5-6,9H,2-4,7-8H2,1H3.
What are the key properties of 1-chloro-4-(5-chloropentoxy)-2-methylbenzene?
1-chloro-4-(5-chloropentoxy)-2-methylbenzene has a molecular weight of 247.16 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(5-chloropentoxy)-2-methylbenzene is sourced from PubChem (CID 43168547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).