N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline

C29H27F5N2O — CID 139985848

IUPACN-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESCC(C)c1cccc(C(C)C)c1C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C29H27F5N2O/c1-15(2)18-11-8-12-19(16(3)4)23(18)21-14-37-22(35-21)13-20(17-9-6-5-7-10-17)36-29-27(33)25(31)24(30)26(32)28(29)34/h5-13,15-16,21,36H,14H2,1-4H3
InChIKeyIFPNDXFGIOJCJU-UHFFFAOYSA-N
MW514.54 g/mol
LogP8.25
Rot. Bonds7

About N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline

N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (PubChem CID 139985848) has the molecular formula C29H27F5N2O and a molecular weight of 514.54 g/mol. Its IUPAC name is N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline.

Molecular Properties

Compound NameN-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
PubChem CID139985848
Molecular FormulaC29H27F5N2O
Molecular Weight514.54 g/mol
Exact Mass514.20
IUPAC NameN-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline
SMILESCC(C)c1cccc(C(C)C)c1C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1
InChIInChI=1S/C29H27F5N2O/c1-15(2)18-11-8-12-19(16(3)4)23(18)21-14-37-22(35-21)13-20(17-9-6-5-7-10-17)36-29-27(33)25(31)24(30)26(32)28(29)34/h5-13,15-16,21,36H,14H2,1-4H3
InChIKeyIFPNDXFGIOJCJU-UHFFFAOYSA-N
XLogP8.25
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The IUPAC name of N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline (CID 139985848) is N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline.
What is the SMILES notation for N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The canonical SMILES for N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is CC(C)c1cccc(C(C)C)c1C1COC(C=C(Nc2c(F)c(F)c(F)c(F)c2F)c2ccccc2)=N1.
What is the InChIKey of N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
The InChIKey is IFPNDXFGIOJCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F5N2O/c1-15(2)18-11-8-12-19(16(3)4)23(18)21-14-37-22(35-21)13-20(17-9-6-5-7-10-17)36-29-27(33)25(31)24(30)26(32)28(29)34/h5-13,15-16,21,36H,14H2,1-4H3.
What are the key properties of N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline?
N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline has a molecular weight of 514.54 g/mol, XLogP of 8.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-1,3-oxazol-2-yl]-1-phenylethenyl]-2,3,4,5,6-pentafluoroaniline is sourced from PubChem (CID 139985848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).