4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

C23H17Cl2F2NO3 — CID 19041214

IUPAC4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(CCOc2ccc(Oc3ccc(Cl)cc3)cc2Cl)CO1
InChIInChI=1S/C23H17Cl2F2NO3/c24-14-4-6-16(7-5-14)31-17-8-9-21(18(25)12-17)29-11-10-15-13-30-23(28-15)22-19(26)2-1-3-20(22)27/h1-9,12,15H,10-11,13H2
InChIKeyJWHUVLONKMJRGR-UHFFFAOYSA-N
MW464.30 g/mol
LogP6.68
Rot. Bonds7

About 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole

4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 19041214) has the molecular formula C23H17Cl2F2NO3 and a molecular weight of 464.30 g/mol. Its IUPAC name is 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID19041214
Molecular FormulaC23H17Cl2F2NO3
Molecular Weight464.30 g/mol
Exact Mass463.06
IUPAC Name4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(CCOc2ccc(Oc3ccc(Cl)cc3)cc2Cl)CO1
InChIInChI=1S/C23H17Cl2F2NO3/c24-14-4-6-16(7-5-14)31-17-8-9-21(18(25)12-17)29-11-10-15-13-30-23(28-15)22-19(26)2-1-3-20(22)27/h1-9,12,15H,10-11,13H2
InChIKeyJWHUVLONKMJRGR-UHFFFAOYSA-N
XLogP6.68
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.30
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 19041214) is 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(CCOc2ccc(Oc3ccc(Cl)cc3)cc2Cl)CO1.
What is the InChIKey of 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is JWHUVLONKMJRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F2NO3/c24-14-4-6-16(7-5-14)31-17-8-9-21(18(25)12-17)29-11-10-15-13-30-23(28-15)22-19(26)2-1-3-20(22)27/h1-9,12,15H,10-11,13H2.
What are the key properties of 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 464.30 g/mol, XLogP of 6.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-chloro-4-(4-chlorophenoxy)phenoxy]ethyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 19041214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).