4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline

C25H23ClN2O — CID 3016995

IUPAC4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2oc(-c3ccccc3)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O/c1-3-28(4-2)20-16-14-18(15-17-20)24-23(21-12-8-9-13-22(21)26)27-25(29-24)19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3
InChIKeyJHXYCTMOASWKJJ-UHFFFAOYSA-N
MW402.93 g/mol
LogP7.18
Rot. Bonds6

About 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline

4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline (PubChem CID 3016995) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline
PubChem CID3016995
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc(-c2oc(-c3ccccc3)nc2-c2ccccc2Cl)cc1
InChIInChI=1S/C25H23ClN2O/c1-3-28(4-2)20-16-14-18(15-17-20)24-23(21-12-8-9-13-22(21)26)27-25(29-24)19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3
InChIKeyJHXYCTMOASWKJJ-UHFFFAOYSA-N
XLogP7.18
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline?
The IUPAC name of 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline (CID 3016995) is 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline.
What is the SMILES notation for 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline?
The canonical SMILES for 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline is CCN(CC)c1ccc(-c2oc(-c3ccccc3)nc2-c2ccccc2Cl)cc1.
What is the InChIKey of 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline?
The InChIKey is JHXYCTMOASWKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-3-28(4-2)20-16-14-18(15-17-20)24-23(21-12-8-9-13-22(21)26)27-25(29-24)19-10-6-5-7-11-19/h5-17H,3-4H2,1-2H3.
What are the key properties of 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline?
4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline has a molecular weight of 402.93 g/mol, XLogP of 7.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chlorophenyl)-2-phenyl-1,3-oxazol-5-yl]-N,N-diethylaniline is sourced from PubChem (CID 3016995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).