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

C31H45FNO4P — CID 143349420

IUPACditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
SMILESCC1=NC(CCc2ccc(CCCCc3ccccc3)cc2F)(COP(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C31H45FNO4P/c1-24-33-31(22-34-24,23-35-38(36-29(2,3)4)37-30(5,6)7)20-19-27-18-17-26(21-28(27)32)16-12-11-15-25-13-9-8-10-14-25/h8-10,13-14,17-18,21H,11-12,15-16,19-20,22-23H2,1-7H3
InChIKeyGIWKLPUYMCLWDC-UHFFFAOYSA-N
MW545.68 g/mol
LogP8.38
Rot. Bonds13

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

ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite (PubChem CID 143349420) has the molecular formula C31H45FNO4P and a molecular weight of 545.68 g/mol. Its IUPAC name is ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite.

Molecular Properties

Compound Nameditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
PubChem CID143349420
Molecular FormulaC31H45FNO4P
Molecular Weight545.68 g/mol
Exact Mass545.31
IUPAC Nameditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
SMILESCC1=NC(CCc2ccc(CCCCc3ccccc3)cc2F)(COP(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C31H45FNO4P/c1-24-33-31(22-34-24,23-35-38(36-29(2,3)4)37-30(5,6)7)20-19-27-18-17-26(21-28(27)32)16-12-11-15-25-13-9-8-10-14-25/h8-10,13-14,17-18,21H,11-12,15-16,19-20,22-23H2,1-7H3
InChIKeyGIWKLPUYMCLWDC-UHFFFAOYSA-N
XLogP8.38
TPSA49.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
4-[2-[4-[(Z,5Z)-5-ethylidenenon-6-enyl]phenyl]ethyl]-4-(2-fluoroethyl)-2-methyl-5H-1,3-oxazole
CID 143349374
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 [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite?
The IUPAC name of ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite (CID 143349420) is ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite.
What is the SMILES notation for ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite?
The canonical SMILES for ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite is CC1=NC(CCc2ccc(CCCCc3ccccc3)cc2F)(COP(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite?
The InChIKey is GIWKLPUYMCLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FNO4P/c1-24-33-31(22-34-24,23-35-38(36-29(2,3)4)37-30(5,6)7)20-19-27-18-17-26(21-28(27)32)16-12-11-15-25-13-9-8-10-14-25/h8-10,13-14,17-18,21H,11-12,15-16,19-20,22-23H2,1-7H3.
What are the key properties of ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite?
ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite has a molecular weight of 545.68 g/mol, XLogP of 8.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[2-[2-fluoro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite is sourced from PubChem (CID 143349420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).