[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate

C87H87F8NO15S8 — CID 160583710

IUPAC[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.O=C(CCCC[C@H]1CCSS1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C23H24F2O4S2.C22H22F2O4S2.C21H21F2NO3S2.C21H20F2O4S2/c1-2-28-23(27)19-13-15(18-9-8-16(24)14-20(18)25)7-10-21(19)29-22(26)6-4-3-5-17-11-12-30-31-17;1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(24)26)27-20(25)4-2-1-3-15-9-10-28-29-15;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(25)26)27-20(24)4-2-1-3-15-9-10-28-29-15/h7-10,13-14,17H,2-6,11-12H2,1H3;6-9,12-13,16H,2-5,10-11H2,1H3;5-8,11-12,15H,1-4,9-10H2,(H2,24,26);5-8,11-12,15H,1-4,9-10H2,(H,25,26)/t17-;16-;2*15-/m0000/s1
InChIKeyRCCORKPVVVZKRK-WCZAGCARSA-N
MW1795.16 g/mol
LogP23.77
Rot. Bonds33

About [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate

[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate (PubChem CID 160583710) has the molecular formula C87H87F8NO15S8 and a molecular weight of 1795.16 g/mol. Its IUPAC name is [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate.

Molecular Properties

Compound Name[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
PubChem CID160583710
Molecular FormulaC87H87F8NO15S8
Molecular Weight1795.16 g/mol
Exact Mass1793.37
IUPAC Name[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate
SMILESCCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.O=C(CCCC[C@H]1CCSS1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O
InChIInChI=1S/C23H24F2O4S2.C22H22F2O4S2.C21H21F2NO3S2.C21H20F2O4S2/c1-2-28-23(27)19-13-15(18-9-8-16(24)14-20(18)25)7-10-21(19)29-22(26)6-4-3-5-17-11-12-30-31-17;1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(24)26)27-20(25)4-2-1-3-15-9-10-28-29-15;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(25)26)27-20(24)4-2-1-3-15-9-10-28-29-15/h7-10,13-14,17H,2-6,11-12H2,1H3;6-9,12-13,16H,2-5,10-11H2,1H3;5-8,11-12,15H,1-4,9-10H2,(H2,24,26);5-8,11-12,15H,1-4,9-10H2,(H,25,26)/t17-;16-;2*15-/m0000/s1
InChIKeyRCCORKPVVVZKRK-WCZAGCARSA-N
XLogP23.77
TPSA238.19 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001795.16
LogP ≤ 523.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The IUPAC name of [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate (CID 160583710) is [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate.
What is the SMILES notation for [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The canonical SMILES for [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate is CCOC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.COC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.NC(=O)c1cc(-c2ccc(F)cc2F)ccc1OC(=O)CCCC[C@H]1CCSS1.O=C(CCCC[C@H]1CCSS1)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)O.
What is the InChIKey of [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
The InChIKey is RCCORKPVVVZKRK-WCZAGCARSA-N. The full InChI is InChI=1S/C23H24F2O4S2.C22H22F2O4S2.C21H21F2NO3S2.C21H20F2O4S2/c1-2-28-23(27)19-13-15(18-9-8-16(24)14-20(18)25)7-10-21(19)29-22(26)6-4-3-5-17-11-12-30-31-17;1-27-22(26)18-12-14(17-8-7-15(23)13-19(17)24)6-9-20(18)28-21(25)5-3-2-4-16-10-11-29-30-16;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(24)26)27-20(25)4-2-1-3-15-9-10-28-29-15;22-14-6-7-16(18(23)12-14)13-5-8-19(17(11-13)21(25)26)27-20(24)4-2-1-3-15-9-10-28-29-15/h7-10,13-14,17H,2-6,11-12H2,1H3;6-9,12-13,16H,2-5,10-11H2,1H3;5-8,11-12,15H,1-4,9-10H2,(H2,24,26);5-8,11-12,15H,1-4,9-10H2,(H,25,26)/t17-;16-;2*15-/m0000/s1.
What are the key properties of [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate?
[2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate has a molecular weight of 1795.16 g/mol, XLogP of 23.77, 33 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-4-(2,4-difluorophenyl)phenyl] 5-[(3S)-dithiolan-3-yl]pentanoate;5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoic acid;ethyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate;methyl 5-(2,4-difluorophenyl)-2-[5-[(3S)-dithiolan-3-yl]pentanoyloxy]benzoate is sourced from PubChem (CID 160583710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).