3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile

C23H22ClFN2O5S — CID 155702167

IUPAC3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(C(C)(F)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22ClFN2O5S/c1-4-9-30-21-15(12-26)10-17(11-19(21)24)23(2,25)16-5-7-18(8-6-16)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,10-11,14H,4,9,13H2,1-3H3
InChIKeyAFEQRGHQVXSPDW-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.20
Rot. Bonds9

About 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile

3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile (PubChem CID 155702167) has the molecular formula C23H22ClFN2O5S and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile.

Molecular Properties

Compound Name3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile
PubChem CID155702167
Molecular FormulaC23H22ClFN2O5S
Molecular Weight492.96 g/mol
Exact Mass492.09
IUPAC Name3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile
SMILESCCCOc1c(Cl)cc(C(C)(F)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1C#N
InChIInChI=1S/C23H22ClFN2O5S/c1-4-9-30-21-15(12-26)10-17(11-19(21)24)23(2,25)16-5-7-18(8-6-16)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,10-11,14H,4,9,13H2,1-3H3
InChIKeyAFEQRGHQVXSPDW-UHFFFAOYSA-N
XLogP5.20
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile?
The IUPAC name of 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile (CID 155702167) is 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile.
What is the SMILES notation for 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile?
The canonical SMILES for 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile is CCCOc1c(Cl)cc(C(C)(F)c2ccc(OCc3ocnc3S(C)(=O)=O)cc2)cc1C#N.
What is the InChIKey of 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile?
The InChIKey is AFEQRGHQVXSPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O5S/c1-4-9-30-21-15(12-26)10-17(11-19(21)24)23(2,25)16-5-7-18(8-6-16)31-13-20-22(27-14-32-20)33(3,28)29/h5-8,10-11,14H,4,9,13H2,1-3H3.
What are the key properties of 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile?
3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile has a molecular weight of 492.96 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[1-fluoro-1-[4-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]ethyl]-2-propoxybenzonitrile is sourced from PubChem (CID 155702167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).