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

C35H45FNO6P — CID 90320865

IUPACditert-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
SMILESCC1=NC(CCc2ccc(C3=C(F)C[C@H](C(=O)c4ccc(C)cc4)C=C3)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C35H45FNO6P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-44(39,42-33(3,4)5)43-34(6,7)8/h9-18,29H,19-23H2,1-8H3/t29-,35?/m1/s1
InChIKeyVDLZVYXADLEFGG-ZMLFZXNESA-N
MW625.72 g/mol
LogP9.01
Rot. Bonds11

About 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

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 (PubChem CID 90320865) has the molecular formula C35H45FNO6P and a molecular weight of 625.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameditert-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
PubChem CID90320865
Molecular FormulaC35H45FNO6P
Molecular Weight625.72 g/mol
Exact Mass625.30
IUPAC Nameditert-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
SMILESCC1=NC(CCc2ccc(C3=C(F)C[C@H](C(=O)c4ccc(C)cc4)C=C3)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1
InChIInChI=1S/C35H45FNO6P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-44(39,42-33(3,4)5)43-34(6,7)8/h9-18,29H,19-23H2,1-8H3/t29-,35?/m1/s1
InChIKeyVDLZVYXADLEFGG-ZMLFZXNESA-N
XLogP9.01
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.72
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=NC(CCc2ccc(C3=C(F)C[C@H](C(=O)c4ccc(C)cc4)C=C3)cc2)(COP(=O)(OC(C)(C)C)OC(C)(C)C)CO1.
What is the InChIKey of 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?
The InChIKey is VDLZVYXADLEFGG-ZMLFZXNESA-N. The full InChI is InChI=1S/C35H45FNO6P/c1-24-9-13-28(14-10-24)32(38)29-17-18-30(31(36)21-29)27-15-11-26(12-16-27)19-20-35(22-40-25(2)37-35)23-41-44(39,42-33(3,4)5)43-34(6,7)8/h9-18,29H,19-23H2,1-8H3/t29-,35?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.72 g/mol, XLogP of 9.01, 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-[(4S)-2-fluoro-4-(4-methylbenzoyl)cyclohexa-1,5-dien-1-yl]phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate is sourced from PubChem (CID 90320865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).