1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene

C21H24Cl3FO2 — CID 145382525

IUPAC1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OCCCF)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C21H24Cl3FO2/c1-21(2,15-5-7-17(8-6-15)26-12-4-10-25)16-13-18(23)20(19(24)14-16)27-11-3-9-22/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyUOQIHMYDXONIKY-UHFFFAOYSA-N
MW433.78 g/mol
LogP7.07
Rot. Bonds10

About 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene

1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene (PubChem CID 145382525) has the molecular formula C21H24Cl3FO2 and a molecular weight of 433.78 g/mol. Its IUPAC name is 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
PubChem CID145382525
Molecular FormulaC21H24Cl3FO2
Molecular Weight433.78 g/mol
Exact Mass432.08
IUPAC Name1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OCCCF)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C21H24Cl3FO2/c1-21(2,15-5-7-17(8-6-15)26-12-4-10-25)16-13-18(23)20(19(24)14-16)27-11-3-9-22/h5-8,13-14H,3-4,9-12H2,1-2H3
InChIKeyUOQIHMYDXONIKY-UHFFFAOYSA-N
XLogP7.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.78
LogP ≤ 57.07
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene (CID 145382525) is 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene is CC(C)(c1ccc(OCCCF)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The InChIKey is UOQIHMYDXONIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl3FO2/c1-21(2,15-5-7-17(8-6-15)26-12-4-10-25)16-13-18(23)20(19(24)14-16)27-11-3-9-22/h5-8,13-14H,3-4,9-12H2,1-2H3.
What are the key properties of 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 433.78 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-(3-chloropropoxy)-5-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 145382525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).