ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite

C30H49F3NO5P — CID 143869101

IUPACditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
SMILESCC1=NC(CCc2ccc(OCCCCCC(C)C)c(C(F)(F)F)c2)(COP(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C30H49F3NO5P/c1-22(2)13-11-10-12-18-35-26-15-14-24(19-25(26)30(31,32)33)16-17-29(20-36-23(3)34-29)21-37-40(38-27(4,5)6)39-28(7,8)9/h14-15,19,22H,10-13,16-18,20-21H2,1-9H3
InChIKeyZHRXDVSHJKNVOJ-UHFFFAOYSA-N
MW591.69 g/mol
LogP9.29
Rot. Bonds15

About ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite

ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite (PubChem CID 143869101) has the molecular formula C30H49F3NO5P and a molecular weight of 591.69 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite.

Molecular Properties

Compound Nameditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
PubChem CID143869101
Molecular FormulaC30H49F3NO5P
Molecular Weight591.69 g/mol
Exact Mass591.33
IUPAC Nameditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
SMILESCC1=NC(CCc2ccc(OCCCCCC(C)C)c(C(F)(F)F)c2)(COP(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C30H49F3NO5P/c1-22(2)13-11-10-12-18-35-26-15-14-24(19-25(26)30(31,32)33)16-17-29(20-36-23(3)34-29)21-37-40(38-27(4,5)6)39-28(7,8)9/h14-15,19,22H,10-13,16-18,20-21H2,1-9H3
InChIKeyZHRXDVSHJKNVOJ-UHFFFAOYSA-N
XLogP9.29
TPSA58.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.69
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4-[2-[4-octoxy-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanolate
CID 143486199
tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 146956733
ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407612
ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407501
4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
CID 66593932
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407874
ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407846
ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407689
ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 70963718
ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407831
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
[4-[2-[4-(6-fluorohexoxy)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol;[(4R)-4-[2-[4-(6-fluorohexoxy)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol;[(4S)-4-[2-[4-(6-fluorohexoxy)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
CID 158927783

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?
The IUPAC name of ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite (CID 143869101) is ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite.
What is the SMILES notation for ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?
The canonical SMILES for ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite is CC1=NC(CCc2ccc(OCCCCCC(C)C)c(C(F)(F)F)c2)(COP(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?
The InChIKey is ZHRXDVSHJKNVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49F3NO5P/c1-22(2)13-11-10-12-18-35-26-15-14-24(19-25(26)30(31,32)33)16-17-29(20-36-23(3)34-29)21-37-40(38-27(4,5)6)39-28(7,8)9/h14-15,19,22H,10-13,16-18,20-21H2,1-9H3.
What are the key properties of ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite?
ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite has a molecular weight of 591.69 g/mol, XLogP of 9.29, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [2-methyl-4-[2-[4-(6-methylheptoxy)-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite is sourced from PubChem (CID 143869101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).