5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

C24H27Cl2NO4S — CID 158645249

IUPAC5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCCCCc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H27Cl2NO4S/c1-5-6-7-19-20(25)12-17(13-21(19)26)24(2,3)16-8-10-18(11-9-16)30-14-22-23(27-15-31-22)32(4,28)29/h8-13,15H,5-7,14H2,1-4H3
InChIKeyIECSREDAOWUKOX-UHFFFAOYSA-N
MW496.46 g/mol
LogP6.63
Rot. Bonds9

About 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole

5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (PubChem CID 158645249) has the molecular formula C24H27Cl2NO4S and a molecular weight of 496.46 g/mol. Its IUPAC name is 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.

Molecular Properties

Compound Name5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
PubChem CID158645249
Molecular FormulaC24H27Cl2NO4S
Molecular Weight496.46 g/mol
Exact Mass495.10
IUPAC Name5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
SMILESCCCCc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl
InChIInChI=1S/C24H27Cl2NO4S/c1-5-6-7-19-20(25)12-17(13-21(19)26)24(2,3)16-8-10-18(11-9-16)30-14-22-23(27-15-31-22)32(4,28)29/h8-13,15H,5-7,14H2,1-4H3
InChIKeyIECSREDAOWUKOX-UHFFFAOYSA-N
XLogP6.63
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-(2-chloroethyl)-4-[2-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]aniline
CID 146520305
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-[2-[3,5-dichloro-4-(3-chloropyrrolidin-1-yl)phenyl]propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146520289
5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide
CID 155702044
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole
CID 146520539
5-[[4-[2,5-bis[3,5-dichloro-4-(3-chloropropoxy)phenyl]-5-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]hexan-2-yl]phenoxy]methyl]-3-methoxy-1,2-oxazole
CID 155154726
5-[[4-[(2R)-2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propyl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole
CID 146485124
N-[5-[[4-[2-(4-butoxy-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-1,2-oxazol-3-yl]acetamide
CID 159732407
N-tert-butyl-3,5-dichloro-N-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]-4-propoxyaniline;4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]-N-[2-methyl-4-(methyl-methylidene-oxo-λ6-sulfanyl)-1,3-oxazol-5-yl]benzamide;5-[1-[4-[2-(3,5-dichloro-4-propoxyphenyl)propan-2-yl]phenoxy]ethyl]-4-methylsulfonyl-1,3-oxazole;5-[[4-[2-(3,5-dichloro-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-2-methyl-4-methylsulfonyl-1,3-oxazole;5-[2-[4-[2-(3,5-dichloro-4-propoxyphenyl)propan-2-yl]phenyl]ethyl]-4-methylsulfonyl-1,3-oxazole
CID 161253596
(2S)-1-[4-[2-[3,5-dichloro-4-[2-(2-methyloxiran-2-yl)ethyl]phenyl]propan-2-yl]phenoxy]-3-methylsulfonylpropan-2-ol
CID 159474893
5-[[4-[2-[3,5-dichloro-4-(2-chloroethoxy)phenyl]propan-2-yl]phenoxy]methyl]-1-methyl-2-methylsulfonylimidazole
CID 146536002
N-[2-[[4-[2-(3-chloro-5-cyano-4-propoxyphenyl)propan-2-yl]phenoxy]methyl]-1,3-oxazol-4-yl]methanesulfonamide
CID 159299094

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The IUPAC name of 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole (CID 158645249) is 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole.
What is the SMILES notation for 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The canonical SMILES for 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is CCCCc1c(Cl)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1Cl.
What is the InChIKey of 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
The InChIKey is IECSREDAOWUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4S/c1-5-6-7-19-20(25)12-17(13-21(19)26)24(2,3)16-8-10-18(11-9-16)30-14-22-23(27-15-31-22)32(4,28)29/h8-13,15H,5-7,14H2,1-4H3.
What are the key properties of 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole?
5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole has a molecular weight of 496.46 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(4-butyl-3,5-dichlorophenyl)propan-2-yl]phenoxy]methyl]-4-methylsulfonyl-1,3-oxazole is sourced from PubChem (CID 158645249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).