3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one

C22H23Cl2F3O4 — CID 153368272

IUPAC3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCC(=O)C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H23Cl2F3O4/c1-4-15(28)11-31-20-17(23)9-14(10-18(20)24)21(2,3)13-5-7-16(8-6-13)30-12-19(29)22(25,26)27/h5-10,15,28H,4,11-12H2,1-3H3
InChIKeyKSWMJLDNQOWCCE-UHFFFAOYSA-N
MW479.32 g/mol
LogP5.98
Rot. Bonds9

About 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one

3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one (PubChem CID 153368272) has the molecular formula C22H23Cl2F3O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one.

Molecular Properties

Compound Name3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one
PubChem CID153368272
Molecular FormulaC22H23Cl2F3O4
Molecular Weight479.32 g/mol
Exact Mass478.09
IUPAC Name3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one
SMILESCCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCC(=O)C(F)(F)F)cc2)cc1Cl
InChIInChI=1S/C22H23Cl2F3O4/c1-4-15(28)11-31-20-17(23)9-14(10-18(20)24)21(2,3)13-5-7-16(8-6-13)30-12-19(29)22(25,26)27/h5-10,15,28H,4,11-12H2,1-3H3
InChIKeyKSWMJLDNQOWCCE-UHFFFAOYSA-N
XLogP5.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.32
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2,6-dichloro-4-[2-[4-(2-hydroxy-3-imidazol-1-ylpropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 170373739
1-chloro-3-[2,6-dichloro-4-[2-[4-(4-fluorobutoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 145382428
(2R)-1-chloro-3-[2,6-dichloro-4-[2-[4-[3-(dipropylamino)propoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
CID 170377920
3-[2,6-dichloro-4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propane-1,2-diol;methanol
CID 145382547
1-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4-methylpentan-2-one
CID 158661519
1-amino-3-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]propan-2-one
CID 161088782
1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 159432650
(2R)-1-[4-[2-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 90381423
ethane;1-[4-[2-[4-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
CID 143919845
1-[4-[2-[3,5-dichloro-4-[(2-methyloxiran-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
CID 156534530
1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2R)-1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2S)-1-[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;1-[2-chloro-4-[2-[3-chloro-4-(3-chloro-2-methylpropoxy)phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2S)-1-[2-chloro-4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2S)-1-[2-chloro-4-[2-[3-chloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2R)-1-[2-chloro-4-[2-[3-chloro-4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2R)-1-[2-chloro-4-[2-[3-chloro-4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2R)-1-[2,6-dichloro-4-[2-[4-[(2S)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol;(2S)-1-[2,6-dichloro-4-[2-[4-[(2R)-3-chloro-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]-3-ethylsulfonylpropan-2-ol
CID 163761645
[1-[4-[2-[4-[(2S)-2-acetyloxy-3-chloropropoxy]-3,5-dichlorophenyl]propan-2-yl]phenoxy]-3-propan-2-yloxypropan-2-yl] acetate
CID 155145093

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one?
The IUPAC name of 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one (CID 153368272) is 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one.
What is the SMILES notation for 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one?
The canonical SMILES for 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one is CCC(O)COc1c(Cl)cc(C(C)(C)c2ccc(OCC(=O)C(F)(F)F)cc2)cc1Cl.
What is the InChIKey of 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one?
The InChIKey is KSWMJLDNQOWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2F3O4/c1-4-15(28)11-31-20-17(23)9-14(10-18(20)24)21(2,3)13-5-7-16(8-6-13)30-12-19(29)22(25,26)27/h5-10,15,28H,4,11-12H2,1-3H3.
What are the key properties of 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one?
3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one has a molecular weight of 479.32 g/mol, XLogP of 5.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3,5-dichloro-4-(2-hydroxybutoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 153368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).