[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

C38H47F9N2O7 — CID 155262587

IUPAC[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C38H47F9N2O7/c1-7-8-9-10-23-11-14-26(28(19-23)37(43,44)45)27-20-24-12-13-25(21-29(24)54-30(27)50)52-17-15-35(39,40)55-38(46,47)56-36(41,42)16-18-53-31(51)34(6,33(4,5)49)22-32(2,3)48/h11-14,19-21H,7-10,15-18,22,48-49H2,1-6H3
InChIKeyWRAVJTPGALNENP-UHFFFAOYSA-N
MW814.78 g/mol
LogP9.55
Rot. Bonds20

About [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate

[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (PubChem CID 155262587) has the molecular formula C38H47F9N2O7 and a molecular weight of 814.78 g/mol. Its IUPAC name is [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.

Molecular Properties

Compound Name[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
PubChem CID155262587
Molecular FormulaC38H47F9N2O7
Molecular Weight814.78 g/mol
Exact Mass814.32
IUPAC Name[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
SMILESCCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1
InChIInChI=1S/C38H47F9N2O7/c1-7-8-9-10-23-11-14-26(28(19-23)37(43,44)45)27-20-24-12-13-25(21-29(24)54-30(27)50)52-17-15-35(39,40)55-38(46,47)56-36(41,42)16-18-53-31(51)34(6,33(4,5)49)22-32(2,3)48/h11-14,19-21H,7-10,15-18,22,48-49H2,1-6H3
InChIKeyWRAVJTPGALNENP-UHFFFAOYSA-N
XLogP9.55
TPSA136.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.78
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[3,3,4,4,5,5,6,6-octafluoro-8-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxyoctyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 155262656
[2-[[[1,1-difluoro-2-[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxyethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262485
[3-[[1,1-difluoro-3-[3-[4-methoxy-2-(trifluoromethoxy)phenyl]-2-oxochromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262743
[3,3,4,4,5,5,6,6-octafluoro-8-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxyoctyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262667
[4,4,4-trifluoro-2-methyl-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 3,3-dimethylbutanoate
CID 155262382
[3-[[3-[1,7-bis[[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxy]heptan-4-yloxy]-1,1-difluoropropoxy]-difluoromethoxy]-3,3-difluoropropyl] 2-methylprop-2-enoate
CID 153454786
7-methoxy-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-2-one
CID 166685930
[2-[[[1,1-difluoro-2-[2-oxo-3-[4-pentyl-2-(trifluoromethoxy)phenyl]chromen-7-yl]sulfanylethoxy]-difluoromethoxy]-difluoromethoxy]-2,2-difluoroethyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 155262691
[4,4,4-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]butyl] 2-tert-butyl-3,3-dimethylbutanoate
CID 155262515
[3,3,3-trifluoro-2-[[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxymethyl]propyl] 2-tert-butyl-4,4-dimethylpentanoate
CID 155262468
[3,3,3-trifluoro-2-[[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxymethyl]-2-methylpropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 154029973
[2,2,3,3,4,4-hexafluoro-5-[3-[4-methoxy-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypentyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 162570845

Frequently Asked Questions

What is the IUPAC name of [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The IUPAC name of [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate (CID 155262587) is [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate.
What is the SMILES notation for [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The canonical SMILES for [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is CCCCCc1ccc(-c2cc3ccc(OCCC(F)(F)OC(F)(F)OC(F)(F)CCOC(=O)C(C)(CC(C)(C)N)C(C)(C)N)cc3oc2=O)c(C(F)(F)F)c1.
What is the InChIKey of [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
The InChIKey is WRAVJTPGALNENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F9N2O7/c1-7-8-9-10-23-11-14-26(28(19-23)37(43,44)45)27-20-24-12-13-25(21-29(24)54-30(27)50)52-17-15-35(39,40)55-38(46,47)56-36(41,42)16-18-53-31(51)34(6,33(4,5)49)22-32(2,3)48/h11-14,19-21H,7-10,15-18,22,48-49H2,1-6H3.
What are the key properties of [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate?
[3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate has a molecular weight of 814.78 g/mol, XLogP of 9.55, 20 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1,1-difluoro-3-[2-oxo-3-[4-pentyl-2-(trifluoromethyl)phenyl]chromen-7-yl]oxypropoxy]-difluoromethoxy]-3,3-difluoropropyl] 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate is sourced from PubChem (CID 155262587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).