2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole

C28H27F2NO2 — CID 54181634

IUPAC2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3CCC(OCc4ccccc4)CC3)cc2)CO1
InChIInChI=1S/C28H27F2NO2/c29-24-7-4-8-25(30)27(24)28-31-26(18-33-28)22-11-9-20(10-12-22)21-13-15-23(16-14-21)32-17-19-5-2-1-3-6-19/h1-12,21,23,26H,13-18H2
InChIKeyPCFBEPOYLPTGFM-UHFFFAOYSA-N
MW447.53 g/mol
LogP6.73
Rot. Bonds6

About 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole

2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 54181634) has the molecular formula C28H27F2NO2 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID54181634
Molecular FormulaC28H27F2NO2
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole
SMILESFc1cccc(F)c1C1=NC(c2ccc(C3CCC(OCc4ccccc4)CC3)cc2)CO1
InChIInChI=1S/C28H27F2NO2/c29-24-7-4-8-25(30)27(24)28-31-26(18-33-28)22-11-9-20(10-12-22)21-13-15-23(16-14-21)32-17-19-5-2-1-3-6-19/h1-12,21,23,26H,13-18H2
InChIKeyPCFBEPOYLPTGFM-UHFFFAOYSA-N
XLogP6.73
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole (CID 54181634) is 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole is Fc1cccc(F)c1C1=NC(c2ccc(C3CCC(OCc4ccccc4)CC3)cc2)CO1.
What is the InChIKey of 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is PCFBEPOYLPTGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NO2/c29-24-7-4-8-25(30)27(24)28-31-26(18-33-28)22-11-9-20(10-12-22)21-13-15-23(16-14-21)32-17-19-5-2-1-3-6-19/h1-12,21,23,26H,13-18H2.
What are the key properties of 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole?
2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 447.53 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-4-[4-(4-phenylmethoxycyclohexyl)phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 54181634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).