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

C21H26ClFO2 — CID 121289647

IUPAC1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OCCCF)cc1)c1ccc(OCCCCl)cc1
InChIInChI=1S/C21H26ClFO2/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12H,3-4,13-16H2,1-2H3
InChIKeyXRZYQGPIYURCEX-UHFFFAOYSA-N
MW364.89 g/mol
LogP5.76
Rot. Bonds10

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

1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene (PubChem CID 121289647) has the molecular formula C21H26ClFO2 and a molecular weight of 364.89 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
PubChem CID121289647
Molecular FormulaC21H26ClFO2
Molecular Weight364.89 g/mol
Exact Mass364.16
IUPAC Name1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene
SMILESCC(C)(c1ccc(OCCCF)cc1)c1ccc(OCCCCl)cc1
InChIInChI=1S/C21H26ClFO2/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12H,3-4,13-16H2,1-2H3
InChIKeyXRZYQGPIYURCEX-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.89
LogP ≤ 55.76
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-(3-chloropropoxy)-4-[2-[4-(3-nitrosopropoxy)phenyl]propan-2-yl]benzene
CID 145063149
1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
CID 162566598
1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene
CID 145063138
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
CID 58891754
CID 58891754
1,4-bis(3-chloropropoxy)benzene
CID 20523958
[(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] hypoiodite
CID 145063146
3-[2-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-1-ol
CID 123803962
2-[4-[2-[4-(2-sulfanylethoxy)phenyl]propan-2-yl]phenoxy]ethanethiol
CID 154369507
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
2-[3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropoxy]ethyl hypoiodite
CID 145063173
N-[[4-(3-fluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 81106411

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene (CID 121289647) is 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene is CC(C)(c1ccc(OCCCF)cc1)c1ccc(OCCCCl)cc1.
What is the InChIKey of 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
The InChIKey is XRZYQGPIYURCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClFO2/c1-21(2,17-5-9-19(10-6-17)24-15-3-13-22)18-7-11-20(12-8-18)25-16-4-14-23/h5-12H,3-4,13-16H2,1-2H3.
What are the key properties of 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene?
1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 364.89 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-[2-[4-(3-fluoropropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 121289647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).