1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene

C13H18Cl2O — CID 43169722

IUPAC1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(Cl)c(C(C)C)cc1OCCCCl
InChIInChI=1S/C13H18Cl2O/c1-9(2)11-8-13(16-6-4-5-14)10(3)7-12(11)15/h7-9H,4-6H2,1-3H3
InChIKeyGMNROPZJYBLQCU-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.78
Rot. Bonds5

About 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene

1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene (PubChem CID 43169722) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
PubChem CID43169722
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
SMILESCc1cc(Cl)c(C(C)C)cc1OCCCCl
InChIInChI=1S/C13H18Cl2O/c1-9(2)11-8-13(16-6-4-5-14)10(3)7-12(11)15/h7-9H,4-6H2,1-3H3
InChIKeyGMNROPZJYBLQCU-UHFFFAOYSA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 54.78
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-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
CID 43351983
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 76905959
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
CID 43169736
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
4-bromo-2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]thiophene
CID 55192997
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-1-phenylethanamine
CID 63772583
2-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]-N-methylprop-2-en-1-amine
CID 103066911

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene?
The IUPAC name of 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene (CID 43169722) is 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene is Cc1cc(Cl)c(C(C)C)cc1OCCCCl.
What is the InChIKey of 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene?
The InChIKey is GMNROPZJYBLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-9(2)11-8-13(16-6-4-5-14)10(3)7-12(11)15/h7-9H,4-6H2,1-3H3.
What are the key properties of 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene?
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene has a molecular weight of 261.19 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene is sourced from PubChem (CID 43169722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).