1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene

C17H18Cl2O3 — CID 4302361

IUPAC1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene
SMILESCOc1ccc(OCCCOc2c(C)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H18Cl2O3/c1-12-10-13(18)11-16(19)17(12)22-9-3-8-21-15-6-4-14(20-2)5-7-15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJUFAXMOQLSECNT-UHFFFAOYSA-N
MW341.23 g/mol
LogP5.16
Rot. Bonds7

About 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene

1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene (PubChem CID 4302361) has the molecular formula C17H18Cl2O3 and a molecular weight of 341.23 g/mol. Its IUPAC name is 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene.

Molecular Properties

Compound Name1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene
PubChem CID4302361
Molecular FormulaC17H18Cl2O3
Molecular Weight341.23 g/mol
Exact Mass340.06
IUPAC Name1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene
SMILESCOc1ccc(OCCCOc2c(C)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H18Cl2O3/c1-12-10-13(18)11-16(19)17(12)22-9-3-8-21-15-6-4-14(20-2)5-7-15/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyJUFAXMOQLSECNT-UHFFFAOYSA-N
XLogP5.16
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.23
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene?
The IUPAC name of 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene (CID 4302361) is 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene.
What is the SMILES notation for 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene?
The canonical SMILES for 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene is COc1ccc(OCCCOc2c(C)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene?
The InChIKey is JUFAXMOQLSECNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2O3/c1-12-10-13(18)11-16(19)17(12)22-9-3-8-21-15-6-4-14(20-2)5-7-15/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene?
1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene has a molecular weight of 341.23 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dichloro-2-[3-(4-methoxyphenoxy)propoxy]-3-methylbenzene is sourced from PubChem (CID 4302361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).