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

C29H37F2NO3 — CID 142672364

IUPAC4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOC1(OCCCC)CCC(c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)CC1
InChIInChI=1S/C29H37F2NO3/c1-3-5-18-34-29(35-19-6-4-2)16-14-22(15-17-29)21-10-12-23(13-11-21)26-20-33-28(32-26)27-24(30)8-7-9-25(27)31/h7-13,22,26H,3-6,14-20H2,1-2H3
InChIKeyNHHNYBGDWAOEGT-UHFFFAOYSA-N
MW485.62 g/mol
LogP7.47
Rot. Bonds11

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

4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (PubChem CID 142672364) has the molecular formula C29H37F2NO3 and a molecular weight of 485.62 g/mol. Its IUPAC name is 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
PubChem CID142672364
Molecular FormulaC29H37F2NO3
Molecular Weight485.62 g/mol
Exact Mass485.27
IUPAC Name4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole
SMILESCCCCOC1(OCCCC)CCC(c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)CC1
InChIInChI=1S/C29H37F2NO3/c1-3-5-18-34-29(35-19-6-4-2)16-14-22(15-17-29)21-10-12-23(13-11-21)26-20-33-28(32-26)27-24(30)8-7-9-25(27)31/h7-13,22,26H,3-6,14-20H2,1-2H3
InChIKeyNHHNYBGDWAOEGT-UHFFFAOYSA-N
XLogP7.47
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole (CID 142672364) is 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is CCCCOC1(OCCCC)CCC(c2ccc(C3COC(c4c(F)cccc4F)=N3)cc2)CC1.
What is the InChIKey of 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is NHHNYBGDWAOEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2NO3/c1-3-5-18-34-29(35-19-6-4-2)16-14-22(15-17-29)21-10-12-23(13-11-21)26-20-33-28(32-26)27-24(30)8-7-9-25(27)31/h7-13,22,26H,3-6,14-20H2,1-2H3.
What are the key properties of 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole?
4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 485.62 g/mol, XLogP of 7.47, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4-dibutoxycyclohexyl)phenyl]-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 142672364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).