bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate

C41H54N4O15S2 — CID 87650718

IUPACbis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1OC(C)OC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)cnn1CCC
InChIInChI=1S/C41H54N4O15S2/c1-11-17-44-39(31(23-42-44)35(46)29-13-15-33(61(9,49)50)37(25(29)3)55-21-19-53-7)57-27(5)59-41(48)60-28(6)58-40-32(24-43-45(40)18-12-2)36(47)30-14-16-34(62(10,51)52)38(26(30)4)56-22-20-54-8/h13-16,23-24,27-28H,11-12,17-22H2,1-10H3
InChIKeyLODVLBRIXJPLCW-UHFFFAOYSA-N
MW907.03 g/mol
LogP5.14
Rot. Bonds24

About bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate

bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate (PubChem CID 87650718) has the molecular formula C41H54N4O15S2 and a molecular weight of 907.03 g/mol. Its IUPAC name is bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate.

Molecular Properties

Compound Namebis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate
PubChem CID87650718
Molecular FormulaC41H54N4O15S2
Molecular Weight907.03 g/mol
Exact Mass906.30
IUPAC Namebis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate
SMILESCCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1OC(C)OC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)cnn1CCC
InChIInChI=1S/C41H54N4O15S2/c1-11-17-44-39(31(23-42-44)35(46)29-13-15-33(61(9,49)50)37(25(29)3)55-21-19-53-7)57-27(5)59-41(48)60-28(6)58-40-32(24-43-45(40)18-12-2)36(47)30-14-16-34(62(10,51)52)38(26(30)4)56-22-20-54-8/h13-16,23-24,27-28H,11-12,17-22H2,1-10H3
InChIKeyLODVLBRIXJPLCW-UHFFFAOYSA-N
XLogP5.14
TPSA228.97 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.03
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate?
The IUPAC name of bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate (CID 87650718) is bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate.
What is the SMILES notation for bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate?
The canonical SMILES for bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate is CCCn1ncc(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)c1OC(C)OC(=O)OC(C)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(OCCOC)c2C)cnn1CCC.
What is the InChIKey of bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate?
The InChIKey is LODVLBRIXJPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54N4O15S2/c1-11-17-44-39(31(23-42-44)35(46)29-13-15-33(61(9,49)50)37(25(29)3)55-21-19-53-7)57-27(5)59-41(48)60-28(6)58-40-32(24-43-45(40)18-12-2)36(47)30-14-16-34(62(10,51)52)38(26(30)4)56-22-20-54-8/h13-16,23-24,27-28H,11-12,17-22H2,1-10H3.
What are the key properties of bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate?
bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate has a molecular weight of 907.03 g/mol, XLogP of 5.14, 24 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-[4-[3-(2-methoxyethoxy)-2-methyl-4-methylsulfonylbenzoyl]-1-propylpyrazol-5-yl]oxyethyl] carbonate is sourced from PubChem (CID 87650718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).