ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate

C35H54NO5P — CID 91034077

IUPACditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCCCCCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)cc2)cc1
InChIInChI=1S/C35H54NO5P/c1-9-10-11-12-13-14-15-29-16-20-31(21-17-29)32-22-18-30(19-23-32)24-25-35(26-38-28(2)36-35)27-39-42(37,40-33(3,4)5)41-34(6,7)8/h16-23H,9-15,24-27H2,1-8H3
InChIKeyKAWPMVFRWRSPMT-UHFFFAOYSA-N
MW599.79 g/mol
LogP10.13
Rot. Bonds16

About ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate

ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 91034077) has the molecular formula C35H54NO5P and a molecular weight of 599.79 g/mol. Its IUPAC name is ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID91034077
Molecular FormulaC35H54NO5P
Molecular Weight599.79 g/mol
Exact Mass599.37
IUPAC Nameditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCCCCCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)cc2)cc1
InChIInChI=1S/C35H54NO5P/c1-9-10-11-12-13-14-15-29-16-20-31(21-17-29)32-22-18-30(19-23-32)24-25-35(26-38-28(2)36-35)27-39-42(37,40-33(3,4)5)41-34(6,7)8/h16-23H,9-15,24-27H2,1-8H3
InChIKeyKAWPMVFRWRSPMT-UHFFFAOYSA-N
XLogP10.13
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.79
LogP ≤ 510.13
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

[4-[2-[4-(4-bromo-2-fluorophenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 46204804
ditert-butyl [2-methyl-4-[2-[4-[4-[4-(trifluoromethyl)phenyl]butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 143349359
ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349420
Dibenzyl {2-Methyl-4-[2-(4-octylphenyl)ethyl]-4,5-dihydro-1,3-oxazol-4-yl}methyl Phosphate
CID 71315927
ditert-butyl [4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 46204497
bis[1-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
CID 18459231
diethyl [(4S)-2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57673907
diethyl [(4R)-2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57673919
butan-2-yl [2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 67054586
hydroxy-[2-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
CID 69677077
bis[2-[2-methyl-4-[2-(4-octylphenyl)ethyl]-5H-1,3-oxazol-4-yl]ethoxy]-oxophosphanium
CID 69677078
[2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methanol
CID 69804145

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The IUPAC name of ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate (CID 91034077) is ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is CCCCCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)cc2)cc1.
What is the InChIKey of ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is KAWPMVFRWRSPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54NO5P/c1-9-10-11-12-13-14-15-29-16-20-31(21-17-29)32-22-18-30(19-23-32)24-25-35(26-38-28(2)36-35)27-39-42(37,40-33(3,4)5)41-34(6,7)8/h16-23H,9-15,24-27H2,1-8H3.
What are the key properties of ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 599.79 g/mol, XLogP of 10.13, 16 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-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 91034077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).