1,4-dichloro-2,5-bis(3-chloropropoxy)benzene

C12H14Cl4O2 — CID 54022479

IUPAC1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
SMILESClCCCOc1cc(Cl)c(OCCCCl)cc1Cl
InChIInChI=1S/C12H14Cl4O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2
InChIKeyKZWYOULWADTEMK-UHFFFAOYSA-N
MW332.05 g/mol
LogP5.01
Rot. Bonds8

About 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene

1,4-dichloro-2,5-bis(3-chloropropoxy)benzene (PubChem CID 54022479) has the molecular formula C12H14Cl4O2 and a molecular weight of 332.05 g/mol. Its IUPAC name is 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene.

Molecular Properties

Compound Name1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
PubChem CID54022479
Molecular FormulaC12H14Cl4O2
Molecular Weight332.05 g/mol
Exact Mass329.97
IUPAC Name1,4-dichloro-2,5-bis(3-chloropropoxy)benzene
SMILESClCCCOc1cc(Cl)c(OCCCCl)cc1Cl
InChIInChI=1S/C12H14Cl4O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2
InChIKeyKZWYOULWADTEMK-UHFFFAOYSA-N
XLogP5.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.05
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromo-2,5-dichloro-4-(4-chlorobutoxy)benzene
CID 107657601
1,2,4-trichloro-5-undecoxybenzene
CID 518118
2-(2,4,5-trichlorophenoxy)ethanol
CID 87745106
4-(2,4,5-trichlorophenoxy)butanal
CID 155213152
3-(4-bromo-2,5-dichlorophenoxy)propan-1-amine
CID 107656499
5-(4-bromo-2,5-dichlorophenoxy)pentan-1-amine
CID 107656497
1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
4-(4-bromo-2,5-dichlorophenoxy)butanoic acid
CID 22687414
5-bromo-1,3-dichloro-2-(3-chloropropoxy)benzene
CID 148761209
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
1-(3-chloropropoxy)-2-methoxy-4-methylbenzene
CID 23036323
2-chloro-1-(6-chlorohexoxy)-4-phenylbenzene
CID 63499479

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene?
The IUPAC name of 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene (CID 54022479) is 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene.
What is the SMILES notation for 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene?
The canonical SMILES for 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene is ClCCCOc1cc(Cl)c(OCCCCl)cc1Cl.
What is the InChIKey of 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene?
The InChIKey is KZWYOULWADTEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl4O2/c13-3-1-5-17-11-7-10(16)12(8-9(11)15)18-6-2-4-14/h7-8H,1-6H2.
What are the key properties of 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene?
1,4-dichloro-2,5-bis(3-chloropropoxy)benzene has a molecular weight of 332.05 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2,5-bis(3-chloropropoxy)benzene is sourced from PubChem (CID 54022479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).