2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate

C30H28ClF3N4O5S — CID 58885362

IUPAC2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
SMILESC[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCCCl)c1ccc(F)cc1F
InChIInChI=1S/C30H28ClF3N4O5S/c1-20(44-24-15-41-28(42-16-24)5-3-2-4-22-7-6-21(14-35)12-26(22)33)30(17-38-19-36-18-37-38,43-29(39)40-11-10-31)25-9-8-23(32)13-27(25)34/h2-9,12-13,18-20,24,28H,10-11,15-17H2,1H3/b4-2+,5-3+/t20-,24?,28?,30-/m1/s1
InChIKeySXNDDKZPDBHKIB-OLCHJEDUSA-N
MW649.09 g/mol
LogP5.99
Rot. Bonds12

About 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate

2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate (PubChem CID 58885362) has the molecular formula C30H28ClF3N4O5S and a molecular weight of 649.09 g/mol. Its IUPAC name is 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate.

Molecular Properties

Compound Name2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
PubChem CID58885362
Molecular FormulaC30H28ClF3N4O5S
Molecular Weight649.09 g/mol
Exact Mass648.14
IUPAC Name2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
SMILESC[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCCCl)c1ccc(F)cc1F
InChIInChI=1S/C30H28ClF3N4O5S/c1-20(44-24-15-41-28(42-16-24)5-3-2-4-22-7-6-21(14-35)12-26(22)33)30(17-38-19-36-18-37-38,43-29(39)40-11-10-31)25-9-8-23(32)13-27(25)34/h2-9,12-13,18-20,24,28H,10-11,15-17H2,1H3/b4-2+,5-3+/t20-,24?,28?,30-/m1/s1
InChIKeySXNDDKZPDBHKIB-OLCHJEDUSA-N
XLogP5.99
TPSA108.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.09
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate with MolForge

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Related Compounds

[3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] acetate
CID 21336690
[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen carbonate
CID 173142734
2-[4-[[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethoxy]-4-oxobutanoyl]oxyacetic acid
CID 85118243
2-[3-[[3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxymethoxy]-3-oxopropoxy]-2-oxoethanesulfonic acid
CID 139988923
[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-acetyloxybutanoate
CID 58885321
2-[tert-butyl(diphenyl)silyl]oxyethyl [(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate
CID 91496645
[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 5-fluoro-2-methylbenzoate
CID 173144959
[(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] 4-hydroxybutanoate
CID 91187227
4-[4-[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxy-4-oxobutoxy]-4-oxobutanoic acid
CID 58885397
[(2R,3R)-3-[[2-[4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] dihydrogen phosphate
CID 173231561
3-[(E)-4-[1-[(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl]oxycarbonyloxyethoxy]-4-oxobut-2-enoyl]oxypropanoic acid
CID 11445735
sodium [3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] hydrogen phosphate
CID 21336687

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?
The IUPAC name of 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate (CID 58885362) is 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate.
What is the SMILES notation for 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?
The canonical SMILES for 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate is C[C@@H](SC1COC(/C=C/C=C/c2ccc(C#N)cc2F)OC1)[C@@](Cn1cncn1)(OC(=O)OCCCl)c1ccc(F)cc1F.
What is the InChIKey of 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?
The InChIKey is SXNDDKZPDBHKIB-OLCHJEDUSA-N. The full InChI is InChI=1S/C30H28ClF3N4O5S/c1-20(44-24-15-41-28(42-16-24)5-3-2-4-22-7-6-21(14-35)12-26(22)33)30(17-38-19-36-18-37-38,43-29(39)40-11-10-31)25-9-8-23(32)13-27(25)34/h2-9,12-13,18-20,24,28H,10-11,15-17H2,1H3/b4-2+,5-3+/t20-,24?,28?,30-/m1/s1.
What are the key properties of 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate?
2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate has a molecular weight of 649.09 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [(2R,3R)-3-[[2-[(1E,3E)-4-(4-cyano-2-fluorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-yl] carbonate is sourced from PubChem (CID 58885362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).