5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene

C13H18Cl2O — CID 83938688

IUPAC5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
SMILESCOc1c(CCCCl)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H18Cl2O/c1-9(2)12-8-11(15)7-10(5-4-6-14)13(12)16-3/h7-9H,4-6H2,1-3H3
InChIKeyZBXGAOPQTBGTTM-UHFFFAOYSA-N
MW261.19 g/mol
LogP4.64
Rot. Bonds5

About 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene

5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene (PubChem CID 83938688) has the molecular formula C13H18Cl2O and a molecular weight of 261.19 g/mol. Its IUPAC name is 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene.

Molecular Properties

Compound Name5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
PubChem CID83938688
Molecular FormulaC13H18Cl2O
Molecular Weight261.19 g/mol
Exact Mass260.07
IUPAC Name5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene
SMILESCOc1c(CCCCl)cc(Cl)cc1C(C)C
InChIInChI=1S/C13H18Cl2O/c1-9(2)12-8-11(15)7-10(5-4-6-14)13(12)16-3/h7-9H,4-6H2,1-3H3
InChIKeyZBXGAOPQTBGTTM-UHFFFAOYSA-N
XLogP4.64
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 ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propan-2-ol
CID 117358952
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propyl thiocyanate
CID 112719246
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoic acid
CID 82265884
methyl 3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)propanoate
CID 82552820
5-chloro-2-methoxy-1-[(Z)-2-methylpent-3-enyl]-3-propan-2-ylbenzene
CID 83938771
3-(5-chloro-2-methoxy-3-propan-2-ylphenyl)-2-methylpropanoic acid
CID 117430052
1-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]piperazine
CID 82265920
4-[2-(5-chloro-2-methoxy-3-propan-2-ylphenyl)ethyl]-1-ethyltriazole
CID 112719250
1,5-dichloro-3-(2-chloroethyl)-2-methoxybenzene
CID 82477195
5-chloro-2-methoxy-3-propan-2-ylphenol
CID 82265898
5-(5-chloro-2-methoxy-3-methylphenyl)pentan-2-amine
CID 116925047
5-(5-chloro-2-ethoxy-3-propan-2-ylphenyl)-4-methylpentan-2-one
CID 83938850

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene?
The IUPAC name of 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene (CID 83938688) is 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene.
What is the SMILES notation for 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene?
The canonical SMILES for 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene is COc1c(CCCCl)cc(Cl)cc1C(C)C.
What is the InChIKey of 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene?
The InChIKey is ZBXGAOPQTBGTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O/c1-9(2)12-8-11(15)7-10(5-4-6-14)13(12)16-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene?
5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene has a molecular weight of 261.19 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-chloropropyl)-2-methoxy-3-propan-2-ylbenzene is sourced from PubChem (CID 83938688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).