2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole

C25H31F2NO — CID 139567758

IUPAC2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole
SMILESCCCc1ccccc1CC1=COC(c2ccc(CC(F)F)c(CC(C)C)c2)N1
InChIInChI=1S/C25H31F2NO/c1-4-7-18-8-5-6-9-19(18)14-23-16-29-25(28-23)21-11-10-20(15-24(26)27)22(13-21)12-17(2)3/h5-6,8-11,13,16-17,24-25,28H,4,7,12,14-15H2,1-3H3
InChIKeySXODEBZWFCXZBS-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.35
Rot. Bonds9

About 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole

2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole (PubChem CID 139567758) has the molecular formula C25H31F2NO and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole
PubChem CID139567758
Molecular FormulaC25H31F2NO
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole
SMILESCCCc1ccccc1CC1=COC(c2ccc(CC(F)F)c(CC(C)C)c2)N1
InChIInChI=1S/C25H31F2NO/c1-4-7-18-8-5-6-9-19(18)14-23-16-29-25(28-23)21-11-10-20(15-24(26)27)22(13-21)12-17(2)3/h5-6,8-11,13,16-17,24-25,28H,4,7,12,14-15H2,1-3H3
InChIKeySXODEBZWFCXZBS-UHFFFAOYSA-N
XLogP6.35
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole (CID 139567758) is 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole is CCCc1ccccc1CC1=COC(c2ccc(CC(F)F)c(CC(C)C)c2)N1.
What is the InChIKey of 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole?
The InChIKey is SXODEBZWFCXZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2NO/c1-4-7-18-8-5-6-9-19(18)14-23-16-29-25(28-23)21-11-10-20(15-24(26)27)22(13-21)12-17(2)3/h5-6,8-11,13,16-17,24-25,28H,4,7,12,14-15H2,1-3H3.
What are the key properties of 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole?
2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole has a molecular weight of 399.53 g/mol, XLogP of 6.35, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-difluoroethyl)-3-(2-methylpropyl)phenyl]-4-[(2-propylphenyl)methyl]-2,3-dihydro-1,3-oxazole is sourced from PubChem (CID 139567758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).