2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

C38H41ClFNO8S2 — CID 90915905

IUPAC2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCOC(=O)CCCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C38H41ClFNO8S2/c1-26-34(38(43)49-24-23-48-33(42)22-11-6-4-2-3-5-8-15-27-16-9-7-10-17-27)36(35-28(39)18-14-19-29(35)40)37-30(41-26)25-50(44,45)31-20-12-13-21-32(31)51(37,46)47/h7,9-10,12-14,16-21,34,36H,2-6,8,11,15,22-25H2,1H3
InChIKeyIPCGGVMRKOJPRG-UHFFFAOYSA-N
MW758.33 g/mol
LogP7.58
Rot. Bonds15

About 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate

2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (PubChem CID 90915905) has the molecular formula C38H41ClFNO8S2 and a molecular weight of 758.33 g/mol. Its IUPAC name is 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.

Molecular Properties

Compound Name2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
PubChem CID90915905
Molecular FormulaC38H41ClFNO8S2
Molecular Weight758.33 g/mol
Exact Mass757.19
IUPAC Name2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate
SMILESCC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCOC(=O)CCCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C38H41ClFNO8S2/c1-26-34(38(43)49-24-23-48-33(42)22-11-6-4-2-3-5-8-15-27-16-9-7-10-17-27)36(35-28(39)18-14-19-29(35)40)37-30(41-26)25-50(44,45)31-20-12-13-21-32(31)51(37,46)47/h7,9-10,12-14,16-21,34,36H,2-6,8,11,15,22-25H2,1H3
InChIKeyIPCGGVMRKOJPRG-UHFFFAOYSA-N
XLogP7.58
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.33
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The IUPAC name of 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate (CID 90915905) is 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate.
What is the SMILES notation for 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The canonical SMILES for 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is CC1=NC2=C(C(c3c(F)cccc3Cl)C1C(=O)OCCOC(=O)CCCCCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
The InChIKey is IPCGGVMRKOJPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFNO8S2/c1-26-34(38(43)49-24-23-48-33(42)22-11-6-4-2-3-5-8-15-27-16-9-7-10-17-27)36(35-28(39)18-14-19-29(35)40)37-30(41-26)25-50(44,45)31-20-12-13-21-32(31)51(37,46)47/h7,9-10,12-14,16-21,34,36H,2-6,8,11,15,22-25H2,1H3.
What are the key properties of 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate?
2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate has a molecular weight of 758.33 g/mol, XLogP of 7.58, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-phenyldecanoyloxy)ethyl 1-(2-chloro-6-fluorophenyl)-3-methyl-6,6,11,11-tetraoxo-2,5-dihydro-1H-[1,5]benzodithiepino[3,4-b]pyridine-2-carboxylate is sourced from PubChem (CID 90915905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).