2-chloro-4-(3-chloropropyl)-1-methoxybenzene

C10H12Cl2O — CID 83800842

IUPAC2-chloro-4-(3-chloropropyl)-1-methoxybenzene
SMILESCOc1ccc(CCCCl)cc1Cl
InChIInChI=1S/C10H12Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyPXKIEAMZJSIXIC-UHFFFAOYSA-N
MW219.11 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-4-(3-chloropropyl)-1-methoxybenzene

2-chloro-4-(3-chloropropyl)-1-methoxybenzene (PubChem CID 83800842) has the molecular formula C10H12Cl2O and a molecular weight of 219.11 g/mol. Its IUPAC name is 2-chloro-4-(3-chloropropyl)-1-methoxybenzene.

Molecular Properties

Compound Name2-chloro-4-(3-chloropropyl)-1-methoxybenzene
PubChem CID83800842
Molecular FormulaC10H12Cl2O
Molecular Weight219.11 g/mol
Exact Mass218.03
IUPAC Name2-chloro-4-(3-chloropropyl)-1-methoxybenzene
SMILESCOc1ccc(CCCCl)cc1Cl
InChIInChI=1S/C10H12Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,2-3,6H2,1H3
InChIKeyPXKIEAMZJSIXIC-UHFFFAOYSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.11
LogP ≤ 53.52
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

4-(3-chloropropyl)-1-methoxy-2-methylbenzene
CID 116926643
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
4-(3-chloro-4-methoxyphenyl)butanethioamide
CID 83928516
2-chloro-4-(3,3-dimethylbutyl)-1-methoxybenzene
CID 59453588
4-(3-chloro-4-methoxyphenyl)butanehydrazide
CID 116843564
1-(3-chloro-4-methoxyphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263145
N-[6-(3-chloro-4-methoxyphenyl)hexyl]cyclopropanamine
CID 65308462
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
3-[4-(3-chloropropoxy)-3-methoxyphenyl]propan-1-amine
CID 170867447
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
2-[4-[(3-chloro-4-methoxyphenyl)methoxy]phenyl]ethanamine
CID 82353296

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-chloropropyl)-1-methoxybenzene?
The IUPAC name of 2-chloro-4-(3-chloropropyl)-1-methoxybenzene (CID 83800842) is 2-chloro-4-(3-chloropropyl)-1-methoxybenzene.
What is the SMILES notation for 2-chloro-4-(3-chloropropyl)-1-methoxybenzene?
The canonical SMILES for 2-chloro-4-(3-chloropropyl)-1-methoxybenzene is COc1ccc(CCCCl)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-chloropropyl)-1-methoxybenzene?
The InChIKey is PXKIEAMZJSIXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O/c1-13-10-5-4-8(3-2-6-11)7-9(10)12/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-chloro-4-(3-chloropropyl)-1-methoxybenzene?
2-chloro-4-(3-chloropropyl)-1-methoxybenzene has a molecular weight of 219.11 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-chloropropyl)-1-methoxybenzene is sourced from PubChem (CID 83800842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).