ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate

C35H48F6NO7P — CID 59407773

IUPACditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OC[C@@]1(CCc2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1)OC(C)(C)C
InChIInChI=1S/C35H48F6NO7P/c1-30(2,3)48-50(44,49-31(4,5)6)46-23-33(20-19-32(7,8)47-29(43)42-33)18-17-25-13-16-28(27(22-25)35(39,40)41)45-21-9-10-24-11-14-26(15-12-24)34(36,37)38/h11-16,22H,9-10,17-21,23H2,1-8H3,(H,42,43)/t33-/m1/s1
InChIKeyRTYFWWUFJWRFCE-MGBGTMOVSA-N
MW739.73 g/mol
LogP10.46
Rot. Bonds13

About ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate

ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate (PubChem CID 59407773) has the molecular formula C35H48F6NO7P and a molecular weight of 739.73 g/mol. Its IUPAC name is ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate.

Molecular Properties

Compound Nameditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate
PubChem CID59407773
Molecular FormulaC35H48F6NO7P
Molecular Weight739.73 g/mol
Exact Mass739.31
IUPAC Nameditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate
SMILESCC(C)(C)OP(=O)(OC[C@@]1(CCc2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1)OC(C)(C)C
InChIInChI=1S/C35H48F6NO7P/c1-30(2,3)48-50(44,49-31(4,5)6)46-23-33(20-19-32(7,8)47-29(43)42-33)18-17-25-13-16-28(27(22-25)35(39,40)41)45-21-9-10-24-11-14-26(15-12-24)34(36,37)38/h11-16,22H,9-10,17-21,23H2,1-8H3,(H,42,43)/t33-/m1/s1
InChIKeyRTYFWWUFJWRFCE-MGBGTMOVSA-N
XLogP10.46
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.73
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4S)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one;(4R)-4-[2-[4-hydroxy-3-(trifluoromethyl)phenyl]ethyl]-4-(methoxymethoxymethyl)-7,7-dimethyl-1,3-oxazepan-2-one
CID 158828439
ditert-butyl [4-[2-[4-[3-(4-fluoro-3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407612
ditert-butyl [4-[2-[4-[3-(3-chlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407874
ditert-butyl [2-methyl-4-[2-[4-[3-(2-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407501
tert-butyl [4-[2-[4-[3-(4-ethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl hydrogen phosphate
CID 146956733
ditert-butyl [4-[2-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407846
ditert-butyl [4-[2-[4-[3-(2,3-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407689
ditert-butyl [4-[2-[4-[(E)-hept-2-enoxy]-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5H-1,3-oxazol-4-yl]methyl phosphate
CID 70963718
ditert-butyl [2-methyl-4-[2-[4-[3-(1,2,3,4-tetrahydronaphthalen-1-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazol-4-yl]methyl phosphate
CID 59407831
4-(ditert-butylphosphoryloxymethyl)-2-methyl-4-[2-[4-[3-(4-phenylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]-5H-1,3-oxazole
CID 66593932
[(2S)-2-amino-2-[5-[3-(trifluoromethyl)-4-[4-[4-(trifluoromethyl)phenyl]butoxy]phenyl]-2,3-dihydro-1,3,4-thiadiazol-2-yl]propyl] dihydrogen phosphate
CID 143622435
tert-butyl N-[2,2-dimethyl-5-[2-[4-(3-thiophen-2-ylpropoxy)-3-(trifluoromethyl)phenyl]ethyl]-1,3-dioxan-5-yl]carbamate
CID 59407623

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate?
The IUPAC name of ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate (CID 59407773) is ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate.
What is the SMILES notation for ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate?
The canonical SMILES for ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate is CC(C)(C)OP(=O)(OC[C@@]1(CCc2ccc(OCCCc3ccc(C(F)(F)F)cc3)c(C(F)(F)F)c2)CCC(C)(C)OC(=O)N1)OC(C)(C)C.
What is the InChIKey of ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate?
The InChIKey is RTYFWWUFJWRFCE-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H48F6NO7P/c1-30(2,3)48-50(44,49-31(4,5)6)46-23-33(20-19-32(7,8)47-29(43)42-33)18-17-25-13-16-28(27(22-25)35(39,40)41)45-21-9-10-24-11-14-26(15-12-24)34(36,37)38/h11-16,22H,9-10,17-21,23H2,1-8H3,(H,42,43)/t33-/m1/s1.
What are the key properties of ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate?
ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate has a molecular weight of 739.73 g/mol, XLogP of 10.46, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl [(4R)-7,7-dimethyl-2-oxo-4-[2-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]-1,3-oxazepan-4-yl]methyl phosphate is sourced from PubChem (CID 59407773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).