2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

C39H34F6N4O6 — CID 139771821

IUPAC2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCCCCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)c(OCCCC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1N
InChIInChI=1S/C39H34F6N4O6/c1-3-5-15-54-31-19-23(9-13-29(31)46)48-33(50)25-11-7-21(17-27(25)35(48)52)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(53)49(34(26)51)24-10-14-30(47)32(20-24)55-16-6-4-2/h7-14,17-20H,3-6,15-16,46-47H2,1-2H3
InChIKeyHCGYNESCOMHDCZ-UHFFFAOYSA-N
MW768.71 g/mol
LogP8.22
Rot. Bonds12

About 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione

2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (PubChem CID 139771821) has the molecular formula C39H34F6N4O6 and a molecular weight of 768.71 g/mol. Its IUPAC name is 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
PubChem CID139771821
Molecular FormulaC39H34F6N4O6
Molecular Weight768.71 g/mol
Exact Mass768.24
IUPAC Name2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
SMILESCCCCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)c(OCCCC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1N
InChIInChI=1S/C39H34F6N4O6/c1-3-5-15-54-31-19-23(9-13-29(31)46)48-33(50)25-11-7-21(17-27(25)35(48)52)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(53)49(34(26)51)24-10-14-30(47)32(20-24)55-16-6-4-2/h7-14,17-20H,3-6,15-16,46-47H2,1-2H3
InChIKeyHCGYNESCOMHDCZ-UHFFFAOYSA-N
XLogP8.22
TPSA145.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.71
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-4-fluorophenyl)-5-[2-[2-(3-amino-4-fluorophenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione
CID 139771855
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
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-(3-amino-4-propoxyphenyl)-5-[2-(3-amino-4-propoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 139771926
CID 19914851
CID 19914851
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
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
2-(4-amino-3-methoxyphenyl)-5-methylisoindole-1,3-dione
CID 61350557
5-[2-[2-[3-chloro-4-(2-chloro-4-methylphenyl)phenyl]-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylisoindole-1,3-dione
CID 20704286
2-(4-hexoxyphenyl)-5-[2-(4-hexoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 102095160
2-(4-octoxyphenyl)-5-[2-(4-octoxyphenyl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 101452909
(4-aminophenyl) 2-[4-[2-[4-[5-(4-aminophenoxy)carbonyl-1,3-dioxoisoindol-2-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 159247499

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione (CID 139771821) is 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is CCCCOc1cc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(c4ccc(N)c(OCCCC)c4)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)ccc1N.
What is the InChIKey of 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
The InChIKey is HCGYNESCOMHDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F6N4O6/c1-3-5-15-54-31-19-23(9-13-29(31)46)48-33(50)25-11-7-21(17-27(25)35(48)52)37(38(40,41)42,39(43,44)45)22-8-12-26-28(18-22)36(53)49(34(26)51)24-10-14-30(47)32(20-24)55-16-6-4-2/h7-14,17-20H,3-6,15-16,46-47H2,1-2H3.
What are the key properties of 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione?
2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione has a molecular weight of 768.71 g/mol, XLogP of 8.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-butoxyphenyl)-5-[2-[2-(4-amino-3-butoxyphenyl)-1,3-dioxoisoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 139771821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).