2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole

C39H48N2O3 — CID 135228072

IUPAC2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc(OCc4ccc(C5CCCCCCCCC5)cc4)cc3)cc2C2=NC(C)(C)CO2)=N1
InChIInChI=1S/C39H48N2O3/c1-38(2)26-43-36(40-38)34-23-20-32(24-35(34)37-41-39(3,4)27-44-37)31-18-21-33(22-19-31)42-25-28-14-16-30(17-15-28)29-12-10-8-6-5-7-9-11-13-29/h14-24,29H,5-13,25-27H2,1-4H3
InChIKeyDONZWSCAGGWDQF-UHFFFAOYSA-N
MW592.82 g/mol
LogP9.65
Rot. Bonds7

About 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135228072) has the molecular formula C39H48N2O3 and a molecular weight of 592.82 g/mol. Its IUPAC name is 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135228072
Molecular FormulaC39H48N2O3
Molecular Weight592.82 g/mol
Exact Mass592.37
IUPAC Name2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc(OCc4ccc(C5CCCCCCCCC5)cc4)cc3)cc2C2=NC(C)(C)CO2)=N1
InChIInChI=1S/C39H48N2O3/c1-38(2)26-43-36(40-38)34-23-20-32(24-35(34)37-41-39(3,4)27-44-37)31-18-21-33(22-19-31)42-25-28-14-16-30(17-15-28)29-12-10-8-6-5-7-9-11-13-29/h14-24,29H,5-13,25-27H2,1-4H3
InChIKeyDONZWSCAGGWDQF-UHFFFAOYSA-N
XLogP9.65
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135228072) is 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3ccc(OCc4ccc(C5CCCCCCCCC5)cc4)cc3)cc2C2=NC(C)(C)CO2)=N1.
What is the InChIKey of 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is DONZWSCAGGWDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N2O3/c1-38(2)26-43-36(40-38)34-23-20-32(24-35(34)37-41-39(3,4)27-44-37)31-18-21-33(22-19-31)42-25-28-14-16-30(17-15-28)29-12-10-8-6-5-7-9-11-13-29/h14-24,29H,5-13,25-27H2,1-4H3.
What are the key properties of 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 592.82 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-cyclodecylphenyl)methoxy]phenyl]-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135228072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).