[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate

C47H50F4N2O9 — CID 58193574

IUPAC[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3C(CC4C(=O)NC(=O)C43)C2=O)cc1
InChIInChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-38,41,46H,1-10,25-29H2,(H,52,56,57)/b24-15+
InChIKeyPZWUTACKRXTWTI-BUVRLJJBSA-N
MW862.91 g/mol
LogP8.67
Rot. Bonds22

About [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate

[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate (PubChem CID 58193574) has the molecular formula C47H50F4N2O9 and a molecular weight of 862.91 g/mol. Its IUPAC name is [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate.

Molecular Properties

Compound Name[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
PubChem CID58193574
Molecular FormulaC47H50F4N2O9
Molecular Weight862.91 g/mol
Exact Mass862.35
IUPAC Name[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate
SMILESO=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3C(CC4C(=O)NC(=O)C43)C2=O)cc1
InChIInChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-38,41,46H,1-10,25-29H2,(H,52,56,57)/b24-15+
InChIKeyPZWUTACKRXTWTI-BUVRLJJBSA-N
XLogP8.67
TPSA145.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.91
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-O-[4-[4-(4-cyanophenoxy)carbonylphenoxy]butyl] 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-[(4-methyl-2,5-dioxo-1-phenylpyrrolidin-3-yl)methyl]pentanedioate
CID 57773456
[4-[(E)-3-oxo-3-[5-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]pentoxy]prop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 58193568
5-[[3-amino-4-[2-[(E)-3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193570
6-[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxyhexyl 3-(3,5,8,10-tetraoxo-4,9-diazatricyclo[5.3.0.02,6]decan-4-yl)benzoate
CID 58193576
[4-[(E)-3-[[2-[2-(acetyloxymethyl)-4-(3,5,7,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 58193582
5-[[4-[2-[(4-aminophenyl)methyl]-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]-3-[(E)-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyl]oxypropyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 58193603
[4-[(E)-3-[2-[2-methyl-4-(11-methyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
CID 68061238
[4-[(E)-3-[2-[2-tert-butyl-4-(11-tert-butyl-3,5,10,12-tetraoxo-4,11-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(5,5,5-trifluoropentyl)benzoate
CID 68361463
5-[[3-Amino-4-[2-[3-[4-[4-(4,4,5,5,5-pentafluoropentoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]ethyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 76720972
5-[[4-[2-[(4-Aminophenyl)methyl]-2-[3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyloxymethyl]-3-[3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enoyloxy]propyl]phenyl]carbamoyl]-3-(carboxymethyl)-2-formylcyclopentane-1-carboxylic acid
CID 76720996
[4-[3-[5-[4-(3,5-Dihydroxy-9,11-dioxo-4,10-diazatricyclo[6.4.0.02,6]dodeca-2,5-dien-4-yl)phenyl]pentoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 123474740
[4-[(E)-3-[2-[2-(methylamino)-4-(10-methyl-3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-4-yl)phenyl]ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,5,5,5-pentafluoropentoxy)benzoate
CID 130396630

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate?
The IUPAC name of [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate (CID 58193574) is [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate.
What is the SMILES notation for [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate?
The canonical SMILES for [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate is O=C(/C=C/c1ccc(OC(=O)c2ccc(OCCCC(F)(F)C(F)F)cc2)cc1)OCCCCCCCCCCc1ccc(N2C(=O)CC3C(CC4C(=O)NC(=O)C43)C2=O)cc1.
What is the InChIKey of [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate?
The InChIKey is PZWUTACKRXTWTI-BUVRLJJBSA-N. The full InChI is InChI=1S/C47H50F4N2O9/c48-46(49)47(50,51)25-9-27-60-34-22-16-32(17-23-34)45(59)62-35-20-13-31(14-21-35)15-24-40(55)61-26-8-6-4-2-1-3-5-7-10-30-11-18-33(19-12-30)53-39(54)29-36-37(44(53)58)28-38-41(36)43(57)52-42(38)56/h11-24,36-38,41,46H,1-10,25-29H2,(H,52,56,57)/b24-15+.
What are the key properties of [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate?
[4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate has a molecular weight of 862.91 g/mol, XLogP of 8.67, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-oxo-3-[10-[4-(3,5,9,11-tetraoxo-4,10-diazatricyclo[6.4.0.02,6]dodecan-10-yl)phenyl]decoxy]prop-1-enyl]phenyl] 4-(4,4,5,5-tetrafluoropentoxy)benzoate is sourced from PubChem (CID 58193574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).