5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

C23H24Cl3NO5S — CID 146485124

IUPAC5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESC[C@H](Cc1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO5S/c1-15(17-11-19(25)22(20(26)12-17)30-9-3-8-24)10-16-4-6-18(7-5-16)31-13-21-23(27-14-32-21)33(2,28)29/h4-7,11-12,14-15H,3,8-10,13H2,1-2H3/t15-/m1/s1
InChIKeyGWSASLIJRACSKF-OAHLLOKOSA-N
MW532.87 g/mol
LogP6.32
Rot. Bonds11

About 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 146485124) has the molecular formula C23H24Cl3NO5S and a molecular weight of 532.87 g/mol. Its IUPAC name is 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID146485124
Molecular FormulaC23H24Cl3NO5S
Molecular Weight532.87 g/mol
Exact Mass531.04
IUPAC Name5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESC[C@H](Cc1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO5S/c1-15(17-11-19(25)22(20(26)12-17)30-9-3-8-24)10-16-4-6-18(7-5-16)31-13-21-23(27-14-32-21)33(2,28)29/h4-7,11-12,14-15H,3,8-10,13H2,1-2H3/t15-/m1/s1
InChIKeyGWSASLIJRACSKF-OAHLLOKOSA-N
XLogP6.32
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.87
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

5-[[4-[2-[3,5-Dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146484383
5-[[4-[(2R)-2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146485136
5-[[4-[2-[3,5-Dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfanyl-1,3-oxazole
CID 146520560
3-Chloro-2-(2-chloroethoxy)-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]benzonitrile
CID 146536014
5-[[4-[1-[3,5-Dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 155145022
3-Chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile
CID 155702167
5-(Chloromethyl)-4-methylsulfonyl-1,3-oxazole;2,6-dichloro-4-[2-(4-hydroxyphenyl)propan-2-yl]phenol;4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenol;5-[[4-[2-[3,5-dichloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole;methane;1,1,1-trifluoro-3-iodopropane
CID 159568629
5-[1-[4-[2-[3,5-Dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;2,2,2-trifluoroacetic acid
CID 172855595
5-[[4-[2-[3,5-Dichloro-4-(3,3-difluorobutoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 158645251
2-(2-Chloroethoxy)-5-[2-[3-cyano-4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
CID 146484303
5-[1-[4-[2-[3,5-Dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]ethyl]-4-methylsulfanyl-1,3-oxazole
CID 146484329
5-[[4-[2-[3,5-Dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146484330

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 146485124) is 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is C[C@H](Cc1ccc(OCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.
What is the InChIKey of 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is GWSASLIJRACSKF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H24Cl3NO5S/c1-15(17-11-19(25)22(20(26)12-17)30-9-3-8-24)10-16-4-6-18(7-5-16)31-13-21-23(27-14-32-21)33(2,28)29/h4-7,11-12,14-15H,3,8-10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 532.87 g/mol, XLogP of 6.32, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 146485124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).