2-(7-phenylheptanoyloxy)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

C35H35ClFNO8S2 — CID 90929144

IUPAC2-(7-phenylheptanoyloxy)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)CCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C35H35ClFNO8S2/c1-23-31(35(40)46-21-20-45-30(39)19-8-3-2-5-12-24-13-6-4-7-14-24)33(32-25(36)15-11-16-26(32)37)34-27(38-23)22-47(41,42)28-17-9-10-18-29(28)48(34,43)44/h4,6-7,9-11,13-18,31,33H,2-3,5,8,12,19-22H2,1H3
InChIKeyGBSKWYZXCNIEMN-UHFFFAOYSA-N
MW716.25 g/mol
LogP6.41
Rot. Bonds12

About 2-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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 90929144) has the molecular formula C35H35ClFNO8S2 and a molecular weight of 716.25 g/mol. Its IUPAC name is 2-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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 CID90929144
Molecular FormulaC35H35ClFNO8S2
Molecular Weight716.25 g/mol
Exact Mass715.15
IUPAC Name2-(7-phenylheptanoyloxy)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)CCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C35H35ClFNO8S2/c1-23-31(35(40)46-21-20-45-30(39)19-8-3-2-5-12-24-13-6-4-7-14-24)33(32-25(36)15-11-16-26(32)37)34-27(38-23)22-47(41,42)28-17-9-10-18-29(28)48(34,43)44/h4,6-7,9-11,13-18,31,33H,2-3,5,8,12,19-22H2,1H3
InChIKeyGBSKWYZXCNIEMN-UHFFFAOYSA-N
XLogP6.41
TPSA133.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.25
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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 90929144) is 2-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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)CCCCCCc1ccccc1)S(=O)(=O)c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 2-(7-phenylheptanoyloxy)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 GBSKWYZXCNIEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35ClFNO8S2/c1-23-31(35(40)46-21-20-45-30(39)19-8-3-2-5-12-24-13-6-4-7-14-24)33(32-25(36)15-11-16-26(32)37)34-27(38-23)22-47(41,42)28-17-9-10-18-29(28)48(34,43)44/h4,6-7,9-11,13-18,31,33H,2-3,5,8,12,19-22H2,1H3.
What are the key properties of 2-(7-phenylheptanoyloxy)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-(7-phenylheptanoyloxy)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 716.25 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-phenylheptanoyloxy)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 90929144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).