5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane

C41H41F6N3O5 — CID 144918436

IUPAC5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane
SMILESCC.CCC(C)C1=CCC=C(Oc2ccc(N3C(=O)c4ccc(C(c5ccc(C=O)c(C(=O)N(C)N(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)C=C1
InChIInChI=1S/C39H35F6N3O5.C2H6/c1-6-23(2)24-8-7-9-29(16-11-24)53-30-17-14-28(15-18-30)48-35(51)31-19-13-27(21-33(31)36(48)52)37(38(40,41)42,39(43,44)45)26-12-10-25(22-49)32(20-26)34(50)47(5)46(3)4;1-2/h8-23H,6-7H2,1-5H3;1-2H3
InChIKeyXEWDYLHCXRMKFZ-UHFFFAOYSA-N
MW769.78 g/mol
LogP9.48
Rot. Bonds10

About 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane

5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane (PubChem CID 144918436) has the molecular formula C41H41F6N3O5 and a molecular weight of 769.78 g/mol. Its IUPAC name is 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane.

Molecular Properties

Compound Name5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane
PubChem CID144918436
Molecular FormulaC41H41F6N3O5
Molecular Weight769.78 g/mol
Exact Mass769.30
IUPAC Name5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane
SMILESCC.CCC(C)C1=CCC=C(Oc2ccc(N3C(=O)c4ccc(C(c5ccc(C=O)c(C(=O)N(C)N(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)C=C1
InChIInChI=1S/C39H35F6N3O5.C2H6/c1-6-23(2)24-8-7-9-29(16-11-24)53-30-17-14-28(15-18-30)48-35(51)31-19-13-27(21-33(31)36(48)52)37(38(40,41)42,39(43,44)45)26-12-10-25(22-49)32(20-26)34(50)47(5)46(3)4;1-2/h8-23H,6-7H2,1-5H3;1-2H3
InChIKeyXEWDYLHCXRMKFZ-UHFFFAOYSA-N
XLogP9.48
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.78
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane with MolForge

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Related Compounds

N-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-4-[2-[2-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formylbenzamide
CID 162619148
3-[5-[2-[2-[4-[4-[5-[2-[2-(3-carboxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]benzoic acid
CID 101233990
4-[2-(1,3-dioxoisoindol-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(2-methylbutanoyl)benzaldehyde
CID 144517660
2-(4-fluorophenyl)-5-[1,1,1,3,3,3-hexafluoro-2-[2-(4-fluorophenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
CID 2832096
2-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(3-methylpentan-3-yl)cyclohexa-1,5-dien-1-yl]oxyphenyl]propan-2-yl]phenoxy]phenyl]-5-[4-[2-[4-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]oxyphenyl]butan-2-yl]phenoxy]isoindole-1,3-dione
CID 170091180
5-[2-[1,3-dioxo-2-(4-prop-2-ynoxyphenyl)isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-(4-prop-2-ynoxyphenyl)isoindole-1,3-dione
CID 157247082
(2S,3S)-2-[5-[2-[2-[(1S,2S)-1-carboxy-2-methylbutyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]-3-methylpentanoic acid
CID 102177403
CID 19914851
CID 19914851
2-[4-[4-[2-[4-[4-[1,3-dioxo-5-(2-phenylethynyl)isoindol-2-yl]phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]-5-(2-phenylethynyl)isoindole-1,3-dione
CID 20806756
6-formyl-N-methyl-N-(2-methylbutan-2-yl)-2-[4-[4-(2-methylbutan-2-yl)-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 145155737
5-[2-[2-[2-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]phenyl]propan-2-yl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 167135654
4-[4-[5-[2-[2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-1,3-dioxoisoindol-2-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59937281

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane?
The IUPAC name of 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane (CID 144918436) is 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane.
What is the SMILES notation for 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane?
The canonical SMILES for 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane is CC.CCC(C)C1=CCC=C(Oc2ccc(N3C(=O)c4ccc(C(c5ccc(C=O)c(C(=O)N(C)N(C)C)c5)(C(F)(F)F)C(F)(F)F)cc4C3=O)cc2)C=C1.
What is the InChIKey of 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane?
The InChIKey is XEWDYLHCXRMKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35F6N3O5.C2H6/c1-6-23(2)24-8-7-9-29(16-11-24)53-30-17-14-28(15-18-30)48-35(51)31-19-13-27(21-33(31)36(48)52)37(38(40,41)42,39(43,44)45)26-12-10-25(22-49)32(20-26)34(50)47(5)46(3)4;1-2/h8-23H,6-7H2,1-5H3;1-2H3.
What are the key properties of 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane?
5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane has a molecular weight of 769.78 g/mol, XLogP of 9.48, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[4-(5-butan-2-ylcyclohepta-1,4,6-trien-1-yl)oxyphenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-formyl-N,N',N'-trimethylbenzohydrazide;ethane is sourced from PubChem (CID 144918436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).