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

C32H47ClNO5P — CID 46203837

IUPACditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)c(Cl)c2)cc1
InChIInChI=1S/C32H47ClNO5P/c1-9-10-11-12-25-13-15-26(16-14-25)28-18-17-27(29(33)21-28)19-20-32(22-36-24(2)34-32)23-37-40(35,38-30(3,4)5)39-31(6,7)8/h13-18,21H,9-12,19-20,22-23H2,1-8H3
InChIKeyQOYXGYMAHGKMLK-UHFFFAOYSA-N
MW592.16 g/mol
LogP9.61
Rot. Bonds13

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

ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 46203837) has the molecular formula C32H47ClNO5P and a molecular weight of 592.16 g/mol. Its IUPAC name is ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID46203837
Molecular FormulaC32H47ClNO5P
Molecular Weight592.16 g/mol
Exact Mass591.29
IUPAC Nameditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)c(Cl)c2)cc1
InChIInChI=1S/C32H47ClNO5P/c1-9-10-11-12-25-13-15-26(16-14-25)28-18-17-27(29(33)21-28)19-20-32(22-36-24(2)34-32)23-37-40(35,38-30(3,4)5)39-31(6,7)8/h13-18,21H,9-12,19-20,22-23H2,1-8H3
InChIKeyQOYXGYMAHGKMLK-UHFFFAOYSA-N
XLogP9.61
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.16
LogP ≤ 59.61
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)-2-chlorophenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 46204805
ditert-butyl [4-[2-[2-chloro-4-[2-fluoro-4-(4-methylphenyl)sulfanylphenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57624624
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-[4-(2-fluoro-4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 46204497
ditert-butyl [2-methyl-4-[2-[4-(4-octylphenyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 91034077
tert-butyl ethyl [2-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349373
[4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methanol
CID 143349383
ditert-butyl [4-[2-[2-chloro-4-(4-phenylbutyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphite
CID 143349390

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The IUPAC name of ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 46203837) is ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CCCCCc1ccc(-c2ccc(CCC3(COP(=O)(OC(C)(C)C)OC(C)(C)C)COC(C)=N3)c(Cl)c2)cc1.
What is the InChIKey of ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is QOYXGYMAHGKMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47ClNO5P/c1-9-10-11-12-25-13-15-26(16-14-25)28-18-17-27(29(33)21-28)19-20-32(22-36-24(2)34-32)23-37-40(35,38-30(3,4)5)39-31(6,7)8/h13-18,21H,9-12,19-20,22-23H2,1-8H3.
What are the key properties of ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 592.16 g/mol, XLogP of 9.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[2-[2-chloro-4-(4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 46203837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).