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

C36H47FNO6P — CID 143570745

IUPACditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(-c3ccc(C(=O)C4=CCC(C)(C)C=C4)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C36H47FNO6P/c1-25-38-36(23-41-25,24-42-45(40,43-33(2,3)4)44-34(5,6)7)21-16-26-10-12-27(13-11-26)30-15-14-29(22-31(30)37)32(39)28-17-19-35(8,9)20-18-28/h10-15,17-19,22H,16,20-21,23-24H2,1-9H3
InChIKeySCPWNBAIZDSYAZ-UHFFFAOYSA-N
MW639.75 g/mol
LogP9.46
Rot. Bonds11

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

ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (PubChem CID 143570745) has the molecular formula C36H47FNO6P and a molecular weight of 639.75 g/mol. Its IUPAC name is ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
PubChem CID143570745
Molecular FormulaC36H47FNO6P
Molecular Weight639.75 g/mol
Exact Mass639.31
IUPAC Nameditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
SMILESCC1=NC(CCc2ccc(-c3ccc(C(=O)C4=CCC(C)(C)C=C4)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C36H47FNO6P/c1-25-38-36(23-41-25,24-42-45(40,43-33(2,3)4)44-34(5,6)7)21-16-26-10-12-27(13-11-26)30-15-14-29(22-31(30)37)32(39)28-17-19-35(8,9)20-18-28/h10-15,17-19,22H,16,20-21,23-24H2,1-9H3
InChIKeySCPWNBAIZDSYAZ-UHFFFAOYSA-N
XLogP9.46
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.75
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl [4-[2-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 57624625
[4-[4-[2-[4-(ditert-butylphosphoryloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]ethyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66736266
ditert-butyl [4-[2-[4-[(4S)-2-fluoro-4-(4-methylbenzoyl)cyclohexa-1,5-dien-1-yl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 90320865
ditert-butyl [4-[2-[4-(2-fluoro-4-pentylphenyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 46204497
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl ditert-butyl phosphate
CID 69288193
[4-[2-(4-acetylphenyl)ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl dihydrogen phosphate
CID 141096179

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The IUPAC name of ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate (CID 143570745) is ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is CC1=NC(CCc2ccc(-c3ccc(C(=O)C4=CCC(C)(C)C=C4)cc3F)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
The InChIKey is SCPWNBAIZDSYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FNO6P/c1-25-38-36(23-41-25,24-42-45(40,43-33(2,3)4)44-34(5,6)7)21-16-26-10-12-27(13-11-26)30-15-14-29(22-31(30)37)32(39)28-17-19-35(8,9)20-18-28/h10-15,17-19,22H,16,20-21,23-24H2,1-9H3.
What are the key properties of ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate?
ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate has a molecular weight of 639.75 g/mol, XLogP of 9.46, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [4-[2-[4-[4-(4,4-dimethylcyclohexa-1,5-diene-1-carbonyl)-2-fluorophenyl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 143570745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).