(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate

C39H53F5N2O7 — CID 169150453

IUPAC(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate
SMILESCC.COC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1.O=COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H46N2O5.C7HF5O2.C2H6/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35);1H;1-2H3/b10-8-;;
InChIKeyMZNVJALWSBFQTR-GPWRMYTLSA-N
MW756.85 g/mol
LogP7.79
Rot. Bonds15

About (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate

(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate (PubChem CID 169150453) has the molecular formula C39H53F5N2O7 and a molecular weight of 756.85 g/mol. Its IUPAC name is (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate.

Molecular Properties

Compound Name(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate
PubChem CID169150453
Molecular FormulaC39H53F5N2O7
Molecular Weight756.85 g/mol
Exact Mass756.38
IUPAC Name(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate
SMILESCC.COC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1.O=COc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C30H46N2O5.C7HF5O2.C2H6/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35);1H;1-2H3/b10-8-;;
InChIKeyMZNVJALWSBFQTR-GPWRMYTLSA-N
XLogP7.79
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.85
LogP ≤ 57.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate with MolForge

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Related Compounds

(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide
CID 169150452
[(1R,2E,6S)-6-[(4-acetylphenyl)methylcarbamoyl]-6-hydroxycyclooct-2-en-1-yl] (2,3,4,5,6-pentafluorophenyl) carbonate
CID 169150473
4-[[[(1R,3R,4S)-4-hydroxy-3-methoxycyclohexanecarbonyl]amino]methyl]-N,N-dimethylbenzamide
CID 135094441
4-[[4-(dimethylcarbamoyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672448
N-[(4-acetylphenyl)methyl]propanamide
CID 20825268
methyl 4-[[[2-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]oxyacetyl]amino]methyl]benzoate
CID 9065473
2-(5-acetyl-2-methoxyphenyl)-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]acetamide
CID 18139669
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
(3R)-3-amino-4,4,4-trifluoro-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 67982847
4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]-N,N-dimethylbenzamide
CID 119701720
4-[[[2-(cyclohexanecarbonylamino)acetyl]amino]methyl]benzoic acid
CID 45423811
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate?
The IUPAC name of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate (CID 169150453) is (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate.
What is the SMILES notation for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate?
The canonical SMILES for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate is CC.COC1/C=C\CCC(C(=O)NCC(C)(C)COCC(C)(C)CC(=O)NCc2ccc(C(C)=O)cc2)CC1.O=COc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate?
The InChIKey is MZNVJALWSBFQTR-GPWRMYTLSA-N. The full InChI is InChI=1S/C30H46N2O5.C7HF5O2.C2H6/c1-22(33)24-13-11-23(12-14-24)18-31-27(34)17-29(2,3)20-37-21-30(4,5)19-32-28(35)25-9-7-8-10-26(36-6)16-15-25;8-2-3(9)5(11)7(14-1-13)6(12)4(2)10;1-2/h8,10-14,25-26H,7,9,15-21H2,1-6H3,(H,31,34)(H,32,35);1H;1-2H3/b10-8-;;.
What are the key properties of (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate?
(4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate has a molecular weight of 756.85 g/mol, XLogP of 7.79, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[3-[4-[(4-acetylphenyl)methylamino]-2,2-dimethyl-4-oxobutoxy]-2,2-dimethylpropyl]-6-methoxycyclooct-4-ene-1-carboxamide;ethane;(2,3,4,5,6-pentafluorophenyl) formate is sourced from PubChem (CID 169150453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).