1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene

C22H27ClF2O3 — CID 145063138

IUPAC1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene
SMILESCOCC(F)(F)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C22H27ClF2O3/c1-21(2,17-5-9-19(10-6-17)27-14-4-13-23)18-7-11-20(12-8-18)28-16-22(24,25)15-26-3/h5-12H,4,13-16H2,1-3H3
InChIKeyCMNLZPXUFGEMGG-UHFFFAOYSA-N
MW412.90 g/mol
LogP5.68
Rot. Bonds11

About 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene

1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene (PubChem CID 145063138) has the molecular formula C22H27ClF2O3 and a molecular weight of 412.90 g/mol. Its IUPAC name is 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene
PubChem CID145063138
Molecular FormulaC22H27ClF2O3
Molecular Weight412.90 g/mol
Exact Mass412.16
IUPAC Name1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene
SMILESCOCC(F)(F)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C22H27ClF2O3/c1-21(2,17-5-9-19(10-6-17)27-14-4-13-23)18-7-11-20(12-8-18)28-16-22(24,25)15-26-3/h5-12H,4,13-16H2,1-3H3
InChIKeyCMNLZPXUFGEMGG-UHFFFAOYSA-N
XLogP5.68
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.90
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-fluoropropoxy)phenyl]propan-2-yl]benzene
CID 121289647
1-(3-chloropropoxy)-4-[2-[4-[(2S)-3,3,3-trifluoro-2-methylpropoxy]phenyl]propan-2-yl]benzene
CID 162566598
(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
CID 121289636
1-(3-chloropropoxy)-4-[2-[4-(3-nitrosopropoxy)phenyl]propan-2-yl]benzene
CID 145063149
CID 58891754
CID 58891754
3-[4-[2-[4-[(2S)-3-chloro-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]-2,2-difluoropropan-1-ol
CID 89406986
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-tert-butyl-4-[2-(2-chloroethoxy)ethoxy]benzene
CID 63665426
N-[4-(3-chloropropoxy)phenyl]-4-(trifluoromethyl)aniline
CID 23393376

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene (CID 145063138) is 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene is COCC(F)(F)COc1ccc(C(C)(C)c2ccc(OCCCCl)cc2)cc1.
What is the InChIKey of 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene?
The InChIKey is CMNLZPXUFGEMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF2O3/c1-21(2,17-5-9-19(10-6-17)27-14-4-13-23)18-7-11-20(12-8-18)28-16-22(24,25)15-26-3/h5-12H,4,13-16H2,1-3H3.
What are the key properties of 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene?
1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 412.90 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropoxy)-4-[2-[4-(2,2-difluoro-3-methoxypropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 145063138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).